Crystallography Open Database

Information card for entry 7250187

Preview

Coordinates	7250187.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 N2 O3
Calculated formula	C10 H10 N2 O3
Title of publication	Negative thermal expansion and linear compressibility in 1H-imidazol-3-ium 2-hydroxybenzoate with a helical network of hydrogen bonds
Authors of publication	Zieba, Sylwia; Dubis, Alina Teresa; Rusek, Michalina; Katrusiak, Andrzej; Gzella, Andrzej K.; Lapinski, Andrzej
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2025
a	11.264 ± 0.0013 Å
b	10.812 ± 0.011 Å
c	16.025 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1952 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Cell measurement pressure	160000 ± 2 kPa
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1702
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.2554
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298637 (current)	2025-03-28	cif/ Adding structures of 7250187, 7250188, 7250189, 7250190, 7250191, 7250192, 7250193, 7250194, 7250195 via cif-deposit CGI script.	7250187.cif