Crystallography Open Database

Information card for entry 4079690

Preview

Coordinates	4079690.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 Cl N2 Si Zr
Calculated formula	C40 H41 Cl N2 Si Zr
SMILES	[Zr]123456789([N]%10C(=C1c1ccccc1)C1=C(N[Si](C1(C=%10c1ccccc1)c1ccccc1)(C)C)C(C)(C)C)([cH]1[cH]2[cH]3[cH]5[cH]41)[cH]1[cH]8[cH]9[cH]7[cH]61.[Cl-]
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	36.3 ± 0.007 Å
b	10.477 ± 0.002 Å
c	20.048 ± 0.004 Å
α	90°
β	101.69 ± 0.03°
γ	90°
Cell volume	7466 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.138
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.154
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.	4079690.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079690.cif
72528	2013-01-21	cif/ Adding structures of 4079688, 4079689, 4079690, 4079691 via cif-deposit CGI script.	4079690.cif