Crystallography Open Database

Information card for entry 4510578

Preview

Coordinates	4510578.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2-methyl-thiobenzamide
Formula	C8 H9 N S
Calculated formula	C8 H9 N S
SMILES	c1(c(cccc1)C)C(=S)N
Title of publication	Crystal Landscape of Primary Aromatic Thioamides
Authors of publication	Eccles, Kevin S.; Morrison, Robin E.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	6
Pages of publication	2753
a	7.2614 ± 0.0011 Å
b	11.0313 ± 0.0018 Å
c	9.6234 ± 0.0015 Å
α	90°
β	95.413 ± 0.003°
γ	90°
Cell volume	767.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0725
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
179652 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/05.	4510578.cif
119066	2014-07-05	cif/ Updating files of 4510565, 4510566, 4510567, 4510568, 4510569, 4510570, 4510571, 4510572, 4510573, 4510574, 4510575, 4510576, 4510577, 4510578 Original log message: Adding full bibliography for 4510565--4510578.cif.	4510578.cif
112625	2014-05-03	cif/ Adding structures of 4510572, 4510573, 4510574, 4510575, 4510576, 4510577, 4510578 via cif-deposit CGI script.	4510578.cif