Crystallography Open Database

Information card for entry 4335421

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Structure parameters

Formula	C31 H56 As N5 Si3 Zr
Calculated formula	C31 H56 As N5 Si3 Zr
SMILES	[Zr]123(N(c4c(C)cc(cc4C)C)C=[As]c4ccccc4)N([Si](C)(C)C)CC[N]2(CCN1[Si](C)(C)C)CCN3[Si](C)(C)C
Title of publication	Zirconium-Mediated Synthesis of Arsaalkene Compounds from Arsines and Isocyanides
Authors of publication	Annalese F. Maddox; Jillian J. Davidson; Tamila Shalumova; Joseph M. Tanski; Rory Waterman
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7811 - 7816
a	10.2583 ± 0.0014 Å
b	21.351 ± 0.003 Å
c	17.623 ± 0.002 Å
α	90°
β	90.998 ± 0.002°
γ	90°
Cell volume	3859.3 ± 0.9 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	4335421.cif
179457	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 4/33/54.	4335421.cif
101349	2014-02-11	cif/ Adding structures of 4335421 via cif-deposit CGI script.	4335421.cif