Crystallography Open Database

Information card for entry 7110746

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Structure parameters

Formula	C31 H53 N2 P3 Si
Calculated formula	C31 H53 N2 P3 Si
SMILES	[Si]12(P3C(=PC2(P=C3C(C)(C)C)C(C)(C)C)C(C)(C)C)N(c2c(N1CC(C)(C)C)cccc2)CC(C)(C)C
Title of publication	[1 + 4]-Cycloaddition of a stable silylene to 2,4,6-tri-tert-butyl-1,3,5-triphosphabenzene
Authors of publication	Clendenning, Scott B.; Gehrhus, Barbara; Hitchcock, Peter B.; Nixon, John F.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	24
Pages of publication	2451
a	11.0632 ± 0.0018 Å
b	11.09 ± 0.005 Å
c	15.682 ± 0.007 Å
α	77.81 ± 0.04°
β	76.87 ± 0.03°
γ	62.15 ± 0.03°
Cell volume	1644.3 ± 1.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation probe	x-ray
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110746.cif
180221	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/07.	7110746.cif
95843	2014-01-28	cif/ Adding structures of 7110746 via cif-deposit CGI script.	7110746.cif