Information card for entry 2219774

Structure parameters

• Chemical name: Bis(4,4'-methylenedicyclohexylaminium) μ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] tetrahydrate
• Formula: C34 H68 Cl6 N4 O8 Zn2
• Calculated formula: C34 H68 Cl6 N4 O8 Zn2
• SMILES: C(=O)(c1ccc(C(=O)O[Zn](Cl)(Cl)Cl)cc1)O[Zn](Cl)(Cl)Cl.C1(CCC(CC1)CC1CCC([NH3+])CC1)[NH3+].O.O.C1(CCC(CC1)CC1CCC([NH3+])CC1)[NH3+].O.O
• Title of publication: Bis(4,4'-methylenedicyclohexylaminium) μ-benzene-1,4-dicarboxylato-bis[trichloridozinc(II)] tetrahydrate
• Authors of publication: Hsu, Chen-Yen; Yeh, Chun-Wei; Wu, Chi-Phi; Lin, Chia-Her; Chen, Jhy-Der
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m1412
• a: 14.264 ± 0.003 Å
• b: 14.202 ± 0.002 Å
• c: 11.712 ± 0.002 Å
• α: 90°
• β: 100.498 ± 0.016°
• γ: 90°
• Cell volume: 2332.9 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes