Crystallography Open Database

Information card for entry 8107255

Preview

Coordinates	8107255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl N3 O2
Calculated formula	C13 H10 Cl N3 O2
SMILES	Clc1ncccc1C(=O)NC(=O)Nc1ccccc1
Title of publication	Hydrogen bonded dimers in the crystal structure of 2-chloro-N-(phenylcarbamoyl)nicotinamide, C26H20Cl2N6O4
Authors of publication	Tong, Jian-Ying; Sun, Na-Bo; Han, Liang; Liu, Xing-Hai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	929 - 931
a	7.7316 ± 0.0006 Å
b	24.8021 ± 0.0019 Å
c	26.074 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4999.9 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1146
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1437
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8107255.cif
283963	2023-05-23	cif/ Adding structures of 8107255 via cif-deposit CGI script.	8107255.cif