Crystallography Open Database

Information card for entry 4500033

Preview

Coordinates	4500033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H54
Calculated formula	C78 H54
SMILES	c1c(ccc(c1)c1c(c(c(c(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c(c2ccccc2)c(c(c(c1c1ccccc1)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	16.1583 ± 0.0005 Å
b	27.9471 ± 0.0008 Å
c	12.0443 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5438.9 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	2
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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.	4500033.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500033.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500033.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.	4500033.cif