Crystallography Open Database

Information card for entry 4081730

Preview

Coordinates	4081730.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H23 Cl Fe
Calculated formula	C20 H23 Cl Fe
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Fe]167892345[cH]2[cH]1[cH]6[cH]7[c]19cccc[c]821)C)C)C)C.[Cl-]
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	15.4714 ± 0.0015 Å
b	14.2669 ± 0.0014 Å
c	7.4916 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1653.6 ± 0.3 Å³
Cell temperature	153 ± 1 K
Ambient diffraction temperature	153 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178706 (current)	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.	4081730.cif
91745	2013-12-13	cif/ Adding structures of 4081728, 4081729, 4081730 via cif-deposit CGI script.	4081730.cif