Crystallography Open Database

Information card for entry 4339191

Preview

Coordinates	4339191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H80 Cr2 F2
Calculated formula	C67 H80 Cr2 F2
SMILES	[Cr]1234=[Cr]56([C]7(c8c1c(cc(F)c8)c1c(cccc1C(C)C)C(C)C)=[C]5(C=CC=[C]67C(C)C)C(C)C)c1c(cc(F)cc1[C]12=[C]3(C=CC=[C]41C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1(ccccc1)C
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	9.8219 ± 0.0019 Å
b	13.937 ± 0.003 Å
c	20.835 ± 0.004 Å
α	106.625 ± 0.004°
β	93.504 ± 0.004°
γ	94.576 ± 0.004°
Cell volume	2713.6 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.1844
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	0.894
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4339191.cif
117193	2014-06-14	cif/ Adding structures of 4339191 via cif-deposit CGI script.	4339191.cif