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Record W3022983676 · doi:10.1021/acs.cgd.0c00532

Heads or Tails? Sandwich-Type Metallo Complexes of Hexakis(2,3-di-<i>O</i>-methyl)-α-cyclodextrin

2020· article· en· W3022983676 on OpenAlexaff
Ondřej Jurček, Rakesh Puttreddy, Filip Topić, Pia Jurček, Pezhman Zarabadi–Poor, Hendrik V. Schröder, Radek Marek, Kari Rissanen

Bibliographic record

VenueCrystal Growth & Design · 2020
Typearticle
Languageen
FieldPharmacology, Toxicology and Pharmaceutics
TopicDrug Solubulity and Delivery Systems
Canadian institutionsMcGill University
FundersH2020 Marie Skłodowska-Curie ActionsEuropean Regional Development FundJyväskylän YliopistoAcademy of FinlandCentral European Institute of TechnologyGrantová Agentura České RepublikyMinisterstvo Školství, Mládeže a TělovýchovyEuropean Commission
KeywordsCyclodextrinChemistryCrystallographyStereochemistryMedicinal chemistryOrganic chemistry

Abstract

fetched live from OpenAlex

Native and synthetically modified cyclodextrins (CDs) are useful building blocks in the construction of large coordination complexes and porous materials with various applications. Sandwich-type complexes (STCs) are one of the important groups in this area. Usually, coordination of secondary hydroxyls or the “head” portal of native CD molecules to a notional multinuclear ring of metal cations leads to formation of head-to-head STCs. Our study introduces a new CD ligand, hexakis(2,3-di-O-methyl)-α-cyclodextrin, which enables formation of not only intriguing head-to-head but also novel tail-to-tail STCs. Homometallic silver-based head-to-head STCs, AgPF6-STC and AgClO4-STC, were obtained by coordination of ligand methoxy groups to six Ag+, while bulky counteranions are not only located on the outside but also fill the inner space of the infinite linear channels formed. In contrast, the unique homometallic tail-to-tail RbF-STC was prepared by complexation of primary hydroxyls, “tails”, to 12 Rb+ cations tightly interconnected by 12 F– anions, creating a complex structure with accessible pores for potential gas adsorption.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame distilled prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.

metaresearch head score (Codex)0.001
metaresearch head score (Gemma)0.000
Version: codex-gemma-dda1882f352aValidation status: machine_predicted_unvalidated
Candidate categoriesMeta-epidemiology (narrow), Insufficient payload (model declined to judge)
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Bench or experimental · Consensus signal: Bench or experimental
GenreCandidate signal: Empirical · Consensus signal: Empirical
Teacher disagreement score0.336
Threshold uncertainty score1.000

Codex and Gemma teacher scores by category

CategoryCodexGemma
Metaresearch0.0010.000
Meta-epidemiology (narrow)0.0000.000
Meta-epidemiology (broad)0.0010.000
Bibliometrics0.0000.001
Science and technology studies0.0000.000
Scholarly communication0.0000.000
Open science0.0010.000
Research integrity0.0010.001
Insufficient payload (model declined to judge)0.0030.001

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.253
GPT teacher head0.407
Teacher spread0.154 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one teacher head, not a consensus.

Study designBench or experimental
Domainnot available
GenreEmpirical

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations9
Published2020
Admission routes1
Has abstractyes

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