Crystallography Open Database

Information card for entry 8104664

Preview

Coordinates	8104664.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N4 O2 S2
Calculated formula	C26 H22 N4 O2 S2
SMILES	N(c1c(SSc2ccccc2NC(=O)c2ncccc2C)cccc1)C(=O)c1ncccc1C
Title of publication	The crystal structure of N,N′-(Disulfanediyldi-2,1-phenylene)di(6′-methylpyridine)-2-carboxamide, C26H22N4O2S2
Authors of publication	Xin, Nana; Zheng, Jun; He, Qingpeng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1055 - 1057
a	7.9495 ± 0.0007 Å
b	11.2494 ± 0.0012 Å
c	13.7829 ± 0.0013 Å
α	81.433 ± 0.002°
β	76.536 ± 0.001°
γ	82.641 ± 0.002°
Cell volume	1179.7 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1145
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.196
Weighted residual factors for all reflections included in the refinement	0.2189
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
273492 (current)	2022-03-07	cif/ Adding structures of 8104664 via cif-deposit CGI script.	8104664.cif