Crystallography Open Database

Information card for entry 4334405

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Structure parameters

Formula	C22 H40 As4 Cl16 N10 P2
Calculated formula	C22 H40 As4 Cl16 N10 P2
SMILES	C12C3=[N]4CCCN3P(N2CCC[N]=1[As]4(Cl)(Cl)Cl)N(C)C.[As](Cl)(Cl)Cl.C(Cl)Cl
Title of publication	Conformationally Constrained N-Heterocyclic Phosphine-Diimine with Dual Functionality
Authors of publication	Georgios Mourgas; Martin Nieger; Daniela Förster; Dietrich Gudat
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4104 - 4112
a	9.9973 ± 0.0002 Å
b	19.5332 ± 0.0005 Å
c	12.3096 ± 0.0003 Å
α	90°
β	93.339 ± 0.002°
γ	90°
Cell volume	2399.73 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.134
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4334405.cif
179447	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 4/33/44.	4334405.cif
100224	2014-02-04	cif/ Adding structures of 4334405 via cif-deposit CGI script.	4334405.cif