Crystallography Open Database

Information card for entry 7238223

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Coordinates	7238223.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzene
Chemical name	benzene
Formula	C6 H6
Calculated formula	C6 H6
Title of publication	Directing role of functional groups in selective generation of C‒H⋯π interactions: In situ cryo-crystallographic studies on benzyl derivatives
Authors of publication	Nayak, Susanta K.; Sathishkumar, Ranganathan; Row, T. N. Guru
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	10
Pages of publication	3112
a	6.914 ± 0.002 Å
b	7.476 ± 0.003 Å
c	9.563 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	494.3 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	2
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1197
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
244091 (current)	2019-11-28	cif/ Adding structures of 7238218, 7238219, 7238220, 7238221, 7238222, 7238223, 7238224, 7238225 via cif-deposit CGI script.	7238223.cif