Crystallography Open Database

Information card for entry 4339193

Preview

Coordinates	4339193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H88 Cr2
Calculated formula	C66 H88 Cr2
Title of publication	Substituent effects in formally quintuple-bonded ArCrCrAr compounds (Ar = terphenyl) and related species.
Authors of publication	Wolf, Robert; Ni, Chengbao; Nguyen, Tailuan; Brynda, Marcin; Long, Gary J.; Sutton, Andrew D.; Fischer, Roland C.; Fettinger, J. C.; Hellman, Matthew; Pu, Lihung; Power, Philip P.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	11277 - 11290
a	9.8711 ± 0.0002 Å
b	30.1788 ± 0.0007 Å
c	18.739 ± 0.0004 Å
α	90°
β	96.83°
γ	90°
Cell volume	5542.7 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	0.869
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339193.cif
117195	2014-06-14	cif/ Adding structures of 4339193 via cif-deposit CGI script.	4339193.cif