Crystallography Open Database

Information card for entry 1551662

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Coordinates	1551662.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene- 3-carbonitrile
Formula	C9 H10 N2 S
Calculated formula	C9 H10 N2 S
Title of publication	Asymmetric Molecules in the Polymorph of 2-Amino-4,5,6,7-tetrahydrobenzo-[b]thiophene-3-carbonitrile
Authors of publication	SHARMA, Ratika; ANTHAL, Sumati; PRAKASH, V.; SARAVANAN, J.; GUPTA, Vivek K.; KANT, Rajni
Journal of publication	X-ray Structure Analysis Online
Year of publication	2014
Journal volume	30
Journal issue	0
Pages of publication	5
a	13.3994 ± 0.0011 Å
b	17.017 ± 0.0016 Å
c	7.9319 ± 0.0008 Å
α	90°
β	90.051 ± 0.009°
γ	90°
Cell volume	1808.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0929
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
216273 (current)	2019-06-20	cif/ Adding structures of 1551662 via cif-deposit CGI script.	1551662.cif