Crystallography Open Database

Information card for entry 4081729

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Structure parameters

Formula	C61 H84 Cl3 F3 N4 O4.5 P2 S
Calculated formula	C61 H84 Cl3 F3 N4 O4.5 P2 S
Title of publication	Observation of a Chloride-Bridged P–P Bond in the Phosphorus Cation [L(Cl)P(μ-Cl)P(Cl)L]+(L = NHC)
Authors of publication	Henne, Florian D.; Schnöckelborg, Eva-Maria; Feldmann, Kai-Oliver; Grunenberg, Jörg; Wolf, Robert; Weigand, Jan J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6674
a	12.9384 ± 0.0005 Å
b	29.4375 ± 0.0011 Å
c	18.4497 ± 0.0007 Å
α	90°
β	101.776 ± 0.003°
γ	90°
Cell volume	6879.1 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	8
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.061
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081729.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4081729.cif
91745	2013-12-13	cif/ Adding structures of 4081728, 4081729, 4081730 via cif-deposit CGI script.	4081729.cif