Crystallography Open Database

Information card for entry 4123331

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Structure parameters

Formula	C38 H58 Cl2 N P Si
Calculated formula	C38 H58 Cl2 N P Si
SMILES	Cl[Si](Cl)(=Pc1c(cc(cc1C(C)C)C(C)C)C(C)C)=C1N(C(CC21CCCCC2)(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Carbene-dichlorosilylene stabilized phosphinidenes exhibiting strong intramolecular charge transfer transition.
Authors of publication	Roy, Sudipta; Stollberg, Peter; Herbst-Irmer, Regine; Stalke, Dietmar; Andrada, Diego M.; Frenking, Gernot; Roesky, Herbert W.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	1
Pages of publication	150 - 153
a	17.079 ± 0.002 Å
b	18.335 ± 0.002 Å
c	24.196 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7576.8 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.079
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0765
Weighted residual factors for all reflections included in the refinement	0.0904
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123331.cif
179035	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33.	4123331.cif
130312	2015-02-03	cif/ Adding structures of 4123331 via cif-deposit CGI script.	4123331.cif