Crystallography Open Database

Information card for entry 3000560

Preview

Coordinates	3000560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12.29 H11.76 N2.29 O7.18
Calculated formula	C12.29 H11.73 N2.29 O7.19
Title of publication	Tuning of a Hydrogen-Bonded Organic Framework by Liquid-Assisted Mechanosynthesis between Trans-Aconitic Acid and Isonicotinamide
Authors of publication	Gogoi, Diptajyoti; Sasaki, Toshiyuki; Kalita, Nabadeep; Sethi, Tapaswini; Ichiyanagi, Kouhei; Nakane, Takanori; Kawamoto, Akihiro; Das, Dinabandhu; Kurisu, Genji; Thakuria, Ranjit
Journal of publication	Chemistry A European Journal
Year of publication	2025
Journal volume	31
Pages of publication	e202403427(1) - e202403427(10)
a	27.933 Å
b	15.206 Å
c	7.146 Å
α	90°
β	109.13°
γ	90°
Cell volume	2867.64 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2584
Residual factor for significantly intense reflections	0.1444
Weighted residual factors for significantly intense reflections	0.3735
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	electrons
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
297456 (current)	2025-01-24	cif/ Updating files of 3000560 Original log message: Releasing structure 3000560 into public domain as published material.	3000560.cif
293638	2024-08-02	cif/ Updating files of 3000560 Original log message: Author list was corrected.	3000560.cif
293636	2024-08-02	cif/ Adding structures of 3000560 via cif-deposit CGI script.	3000560.cif