Information card for entry 2241587

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 ų
• 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 Fobs: Yes