Crystallography Open Database

Information card for entry 4500036

Preview

Coordinates	4500036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22
Calculated formula	C30 H22
SMILES	c1(c2ccccc2)c(cc(c(c1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Structural Features in Crystals of Derivatives of Benzene with Multiple Contiguous Phenyl Substituents
Authors of publication	Gagnon, Eric; Maris, Thierry; Arseneault, Pierre-Marc; Maly, Kenneth E.; Wuest,James D
Journal of publication	Cryst. Growth & Design
Year of publication	2010
Journal volume	10
Pages of publication	648 - 657
a	5.853 ± 0.0002 Å
b	7.4229 ± 0.0003 Å
c	11.8341 ± 0.0005 Å
α	83.8 ± 0.002°
β	89.608 ± 0.002°
γ	81.588 ± 0.002°
Cell volume	505.62 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (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 4/50/00.	4500036.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500036.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500036.cif
26743	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500031, 4500032, 4500033, 4500034, 4500035, 4500036, 4500037, 4500038 via cif-deposit CGI script.	4500036.cif