Crystallography Open Database

Information card for entry 1559271

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Structure parameters

Chemical name	[<i>N</i>-(2-Anilinoethyl)-<i>N</i>'-(trimethylsilyl)benzenecarboximidamidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''](benzonitrile-κ<i>N</i>)trichloridozirconium(IV)
Formula	C25 H29 Cl3 N4 Si Zr
Calculated formula	C25 H29 Cl3 N4 Si Zr
SMILES	[Zr]12(Cl)(Cl)(Cl)(N([Si](C)(C)C)C(=[N]1CC[NH]2c1ccccc1)c1ccccc1)[N]#Cc1ccccc1
Title of publication	[<i>N</i>-(2-Anilinoethyl)-<i>N</i>'-(trimethylsilyl)benzenecarboximidamidato-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''](benzonitrile-κ<i>N</i>)trichloridozirconium(IV)
Authors of publication	Li, Wei; Bai, Shengdi; Su, Feng; Duan, Xine; Liu, Diansheng
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170380
a	35.83 ± 0.002 Å
b	14.292 ± 0.009 Å
c	11.057 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	5662 ± 5 Å³
Cell temperature	194 ± 2 K
Ambient diffraction temperature	194 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1429
Weighted residual factors for all reflections included in the refinement	0.1937
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
257225 (current)	2020-10-06	cif/ hkl/ Adding structures of 1559271 via cif-deposit CGI script.	1559271.cif 1559271.hkl