Crystallography Open Database

Information card for entry 1568419

Preview

Coordinates	1568419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 Cl2 N2 O
Calculated formula	C13 H10 Cl2 N2 O
SMILES	Clc1c(O)c(cc(Cl)c1)/C=N/c1nc(ccc1)C
Title of publication	An atomistic mechanism for elasto-plastic bending in molecular crystals.
Authors of publication	Bhattacharya, Biswajit; Michalchuk, Adam A. L.; Silbernagl, Dorothee; Yasuda, Nobuhiro; Feiler, Torvid; Sturm, Heinz; Emmerling, Franziska
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	13
Pages of publication	3441 - 3450
a	14.5261 ± 0.0017 Å
b	4.3104 ± 0.0005 Å
c	20.361 ± 0.002 Å
α	90°
β	102.088 ± 0.005°
γ	90°
Cell volume	1246.6 ± 0.2 Å³
Cell temperature	300.91 K
Ambient diffraction temperature	300.91 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
282286 (current)	2023-04-04	cif/ Updating files of 1568419, 1568420 Original log message: Adding full bibliography for 1568419--1568420.cif.	1568419.cif
280955	2023-02-20	cif/ Adding structures of 1568419, 1568420 via cif-deposit CGI script.	1568419.cif