Crystallography Open Database

Information card for entry 7117753

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Coordinates	7117753.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	thiophenol
Formula	C6 H6 S
Calculated formula	C6 H6 S
SMILES	c1(ccccc1)S
Title of publication	Organic alloys of room temperature liquids thiophenol and selenophenol
Authors of publication	Sajesh P. Thomas; R. Sathishkumar; T. N. Guru Row
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	14255
a	7.1905 ± 0.001 Å
b	11.4643 ± 0.0015 Å
c	13.815 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1138.8 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P n a b
Hall space group symbol	-P 2bc 2n
Residual factor for all reflections	0.0696
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1692
Weighted residual factors for all reflections included in the refinement	0.1696
Goodness-of-fit parameter for all reflections included in the refinement	1.292
Diffraction radiation probe	x-ray
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
171425 (current)	2015-12-10	cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with empty values from multiple entries.	7117753.cif
153936	2015-09-04	cif/ Adding structures of 7117749, 7117750, 7117751, 7117752, 7117753, 7117754 via cif-deposit CGI script.	7117753.cif