Crystallography Open Database

Information card for entry 4500057

Preview

Coordinates	4500057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H32 N6 O2
Calculated formula	C50 H32 N6 O2
SMILES	c1(c2ccc(C#N)cc2)c(c(c(c(c1c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N)c1ccc(cc1)C#N.CO.CO
Title of publication	Inclusion Compounds of Hexakis(4-cyanophenyl)benzene: Open Networks Maintained by C-H—N Interactions
Authors of publication	Kenneth E. Maly; Thierry Maris; Eric Gagnon; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2006
Journal volume	6
Pages of publication	461 - 466
a	9.053 ± 0.0018 Å
b	15.12 ± 0.003 Å
c	15.057 ± 0.003 Å
α	90°
β	102.25 ± 0.03°
γ	90°
Cell volume	2014.1 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1219
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2073
Weighted residual factors for all reflections included in the refinement	0.2268
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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.	4500057.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500057.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500057.cif
26813	2011-09-26	../uploads/cif-deposit/cod/cif Adding structures of 4500056, 4500057, 4500058, 4500059, 4500060, 4500061, 4500062, 4500063 via cif-deposit CGI script.	4500057.cif