Crystallography Open Database

Information card for entry 2233483

Preview

Structure parameters

Chemical name	Diphenylmethyl isothiocyanate
Formula	C14 H11 N S
Calculated formula	C14 H11 N S
SMILES	S=C=NC(c1ccccc1)c1ccccc1
Title of publication	Diphenylmethyl isothiocyanate
Authors of publication	Zhao, Pei-Hua; Liu, Jun-Jie; Zhang, Mei; Zhao, Gui-Zhe; Liu, Ya-Qing
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o388
a	9.635 ± 0.005 Å
b	10.222 ± 0.006 Å
c	11.974 ± 0.007 Å
α	98.491 ± 0.013°
β	95.296 ± 0.015°
γ	93.573 ± 0.006°
Cell volume	1157.9 ± 1.1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.074
Weighted residual factors for all reflections included in the refinement	0.0788
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2233483.html