Crystallography Open Database

Information card for entry 1574159

Preview

Coordinates	1574159.cif
Original IUCr paper	HTML

Structure parameters

Common name	[(4-Amino-3-methylphenyl)sulfanyl]formonitrile
Chemical name	2-Methyl-4-thiocyanatoaniline
Formula	C8 H8 N2 S
Calculated formula	C8 H8 N2 S
SMILES	S(c1cc(c(N)cc1)C)C#N
Title of publication	2-Methyl-4-thiocyanatoaniline
Authors of publication	Lange, Erik de; Hosten, Eric Cyriel; Betz, Richard
Journal of publication	IUCrData
Year of publication	2025
Journal volume	10
Journal issue	3
Pages of publication	x250216
a	4.438 ± 0.0002 Å
b	10.5115 ± 0.0004 Å
c	17.3105 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	807.54 ± 0.06 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0749
Goodness-of-fit parameter for all reflections included in the refinement	1.159
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
300370 (current)	2025-07-05	Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	1574159.cif
298463	2025-03-15	cif/ Adding structures of 1574159 via cif-deposit CGI script.	1574159.cif