Crystallography Open Database

Information card for entry 4500063

Preview

Coordinates	4500063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H81 N9 O6
Calculated formula	C78 H93 N12 O6
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	23.6533 ± 0.0002 Å
b	23.6533 ± 0.0002 Å
c	10.1601 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	4922.8 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4500063.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500063.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500063.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.	4500063.cif