Crystallography Open Database

Information card for entry 2229252

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Structure parameters

Chemical name	2-[(4-Methylphenyl)sulfanyl]aniline
Formula	C13 H13 N S
Calculated formula	C13 H13 N S
SMILES	S(c1c(N)cccc1)c1ccc(cc1)C
Title of publication	2-[(4-Methylphenyl)sulfanyl]aniline
Authors of publication	Betz, Richard; Gerber, Thomas; Schalekamp, Henk
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	2
Pages of publication	o489
a	17.8881 ± 0.0007 Å
b	17.8881 ± 0.0007 Å
c	7.2129 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2308.01 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0962
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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