Crystallography Open Database

Information card for entry 4079691

Preview

Coordinates	4079691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H48 N2 Si Zr
Calculated formula	C56 H48 N2 Si Zr
SMILES	[Zr]123456789(N=C=C(c%10ccccc%10)c%10ccccc%10)([NH]=C(C(c%10ccccc%10)=C8[Si](C)(C)C#Cc8ccccc8)C(c8ccccc8)c8ccccc8)([cH]8[cH]4[cH]3[cH]2[cH]18)[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	28.747 ± 0.004 Å
b	14.691 ± 0.002 Å
c	22.158 ± 0.003 Å
α	90°
β	102.019 ± 0.002°
γ	90°
Cell volume	9153 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.071
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0608
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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.	4079691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079691.cif
72528	2013-01-21	cif/ Adding structures of 4079688, 4079689, 4079690, 4079691 via cif-deposit CGI script.	4079691.cif