Information card for entry 2209568

Structure parameters

• Chemical name: μ-benzene-1,4-dicarboxylato-bis[aquachloro(2-phenyl-1H-1,3,7,8- tetraazacyclopenta[<i>l</i>]phenanthrene)zinc(II)]
• Formula: C46 H32 Cl2 N8 O6 Zn2
• Calculated formula: C46 H32 Cl2 N8 O6 Zn2
• SMILES: c1ccc2c3c4[n]([Zn]([n]13)(OC(=O)c1ccc(C(=O)O[Zn]3([n]5cccc6c5c5c(ccc[n]35)c3nc([nH]c63)c3ccccc3)(Cl)[OH2])cc1)(Cl)[OH2])cccc4c1c2[nH]c(n1)c1ccccc1
• Title of publication: μ-Benzene-1,4-dicarboxylato-bis[aquachloro(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene)zinc(II)]
• Authors of publication: Yun-Cheng Cui; Jia-Jun Wang; Guang-Bo Che; Chun-Bo Liu; Chuan-Bi Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1633 - m1634
• a: 9.0702 ± 0.0018 Å
• b: 9.1815 ± 0.0018 Å
• c: 12.642 ± 0.003 Å
• α: 103.54 ± 0.03°
• β: 98.01 ± 0.03°
• γ: 100.49 ± 0.03°
• Cell volume: 988 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1539
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes