Crystallography Open Database

Information card for entry 8106881

Preview

Coordinates	8106881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O4 S
Calculated formula	C15 H16 N2 O4 S
SMILES	S(c1ccncc1)Cc1ccncc1.OC(=O)CCC(=O)O
Title of publication	Crystal structure of succinic acid — 4-((pyridin-4-ylmethyl)sulfanylpyridine (1/1), C15H16N2O4S
Authors of publication	Wang, Zhi-Peng; Zhang, Fan; Zhang, Qi-Qi; Sun, Xin-Zhan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	383 - 384
a	7.3024 ± 0.0006 Å
b	10.7115 ± 0.0007 Å
c	11.2743 ± 0.0006 Å
α	109.491 ± 0.005°
β	100.496 ± 0.005°
γ	107.86 ± 0.005°
Cell volume	750.44 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1358
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.2136
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
281738 (current)	2023-03-08	cif/ Adding structures of 8106881 via cif-deposit CGI script.	8106881.cif