Crystallography Open Database

Information card for entry 4081728

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Structure parameters

Formula	C28 H36 Cl2 F3 N2 O3 P S
Calculated formula	C28 H36 Cl2 F3 N2 O3 P S
SMILES	c1(n(cc[n+]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)P(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
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	9.6668 ± 0.0002 Å
b	13.8796 ± 0.0003 Å
c	12.328 ± 0.0003 Å
α	90°
β	108.162 ± 0.001°
γ	90°
Cell volume	1571.66 ± 0.06 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	8
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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.	4081728.cif
178706	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081728.cif
91745	2013-12-13	cif/ Adding structures of 4081728, 4081729, 4081730 via cif-deposit CGI script.	4081728.cif