Crystallography Open Database

Information card for entry 2241587

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Structure parameters

Chemical name	Bis(<i>N</i>-<i>tert</i>-butylbenzamidinium) hexachloridozirconate(IV) dichloromethane disolvate
Formula	C24 H38 Cl10 N4 Zr
Calculated formula	C24 H38 Cl10 N4 Zr
SMILES	C(C)(C)(C)NC(=[NH2+])c1ccccc1.C(Cl)Cl.Cl[Zr](Cl)(Cl)(Cl)([Cl-])[Cl-].C(C)(C)(C)NC(=[NH2+])c1ccccc1.C(Cl)Cl
Title of publication	Crystal structure of bis(<i>N</i>-<i>tert</i>-butylbenzamidinium) hexachloridozirconate(IV) dichloromethane disolvate
Authors of publication	Jiang, Zhi-Hao; Zhao, Jian-Ping; Ma, Xiu-Ming; Bai, Sheng-Di
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	4
Pages of publication	432 - 435
a	10.443 ± 0.005 Å
b	16.154 ± 0.009 Å
c	10.891 ± 0.006 Å
α	90°
β	91.259 ± 0.01°
γ	90°
Cell volume	1836.8 ± 1.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
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	0.1045
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1839
Weighted residual factors for all reflections included in the refinement	0.2132
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
181916 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/15.	2241587.cif 2241587.hkl
177152	2016-03-03	cif/ hkl/ Adding structures of 2241587 via cif-deposit CGI script.	2241587.cif 2241587.hkl