Crystallography Open Database

Information card for entry 4501702

Preview

Coordinates	4501702.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	benzene
Chemical name	benzene
Formula	C6 H6
Calculated formula	C6 H6
SMILES	c1ccccc1
Title of publication	Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions†
Authors of publication	Katrusiak, Andrzej; Podsiadło, Marcin; Budzianowski, Armand
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3461
a	7.3801 ± 0.0015 Å
b	9.5154 ± 0.0019 Å
c	6.9029 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	484.75 ± 0.17 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Ambient diffracton pressure	150000 kPa
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	0.1352
Residual factor for significantly intense reflections	0.0852
Weighted residual factors for significantly intense reflections	0.2175
Weighted residual factors for all reflections included in the refinement	0.2547
Goodness-of-fit parameter for all reflections included in the refinement	1.214
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
179548 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/17.	4501702.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501702.cif
36045	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501702, 4501703, 4501704 via cif-deposit CGI script.	4501702.cif