Crystallography Open Database

Information card for entry 4339195

Preview

Coordinates	4339195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H104 Cr2 F8 O2
Calculated formula	C84 H104 Cr2 F8 O2
SMILES	c1(c(cc(cc1c1c(cccc1C(C)C)C(C)C)C(F)(F)F)c1c(cccc1C(C)C)C(C)C)[Cr]1([F][Cr](c2c(cc(cc2c2c(cccc2C(C)C)C(C)C)C(F)(F)F)c2c(cccc2C(C)C)C(C)C)([F]1)[O]1CCCC1)[O]1CCCC1.c1(ccccc1)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	9.8443 ± 0.0005 Å
b	13.8545 ± 0.0007 Å
c	14.2731 ± 0.0008 Å
α	101.999 ± 0.001°
β	98.78 ± 0.001°
γ	93.103 ± 0.001°
Cell volume	1874.39 ± 0.17 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1311
Goodness-of-fit parameter for all reflections included in the refinement	0.842
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.	4339195.cif
117197	2014-06-14	cif/ Adding structures of 4339195 via cif-deposit CGI script.	4339195.cif