Crystallography Open Database

Information card for entry 4079688

Preview

Coordinates	4079688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H51 N3 Si Zr
Calculated formula	C54 H51 N3 Si Zr
SMILES	[Zr]123456789(N=C=C(c%10ccccc%10)c%10ccccc%10)([N]%10C(=C8c8ccccc8)C8=C(N[Si](C8(C=%10c8ccccc8)c8ccccc8)(C)C)C(C)(C)C)([cH]8[cH]1[cH]2[cH]4[cH]38)[cH]1[cH]9[cH]5[cH]6[cH]71
Title of publication	Reactivity of Seven-Membered Azazirconacycloallenes and Four-Membered Zirconacycles toward Diphenylacetonitrile
Authors of publication	Zhao, Jing; Zhang, Shaoguang; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	23
Pages of publication	8370
a	11.241 ± 0.002 Å
b	13.366 ± 0.003 Å
c	18.174 ± 0.004 Å
α	93.24 ± 0.03°
β	104.97 ± 0.03°
γ	109.65 ± 0.03°
Cell volume	2453.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1885
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178685 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/96.	4079688.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079688.cif
72528	2013-01-21	cif/ Adding structures of 4079688, 4079689, 4079690, 4079691 via cif-deposit CGI script.	4079688.cif