Crystallography Open Database

Information card for entry 3000561

Preview

Coordinates	3000561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13.75 H14 N2 O7
Calculated formula	C13.75 H14 N2 O7
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	7.003 Å
b	15.214 Å
c	27.473 Å
α	90°
β	86.94°
γ	90°
Cell volume	2922.9 Å³
Cell temperature	79 K
Ambient diffraction temperature	79 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2627
Weighted residual factors for significantly intense reflections	0.3759
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
297457 (current)	2025-01-24	cif/ Updating files of 3000561 Original log message: Releasing structure 3000561 into public domain as published material.	3000561.cif
293637	2024-08-02	cif/ Adding structures of 3000561 via cif-deposit CGI script.	3000561.cif