Information card for entry 2209514

Structure parameters

• Chemical name: μ~2~-1,4-benzenedicarboxylate-κ^2^O,O'[bis[aquachloro-4-(1H-1,3,7,8- tetraazacyclopenta[l]phenanthren-2-yl)phenol-κ^2^N,N']zinc(II)] dihydrate
• Formula: C46 H36 Cl2 N8 O10 Zn2
• Calculated formula: C46 H36 Cl2 N8 O10 Zn2
• SMILES: c1[n]2c3c(cc1)c1c(nc([nH]1)c1ccc(O)cc1)c1c3[n](ccc1)[Zn]2(OC(=O)c1ccc(C(=O)O[Zn]2([n]3cccc4c3c3[n]2cccc3c2nc([nH]c42)c2ccc(O)cc2)(Cl)[OH2])cc1)(Cl)[OH2].O.O
• Title of publication: A new dinuclear Zn^II^ compound with a 1,4-benzenedicarboxylate bridge
• Authors of publication: Guang-Bo Che
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: m1535 - m1537
• a: 9.1608 ± 0.0018 Å
• b: 9.4769 ± 0.0019 Å
• c: 13.334 ± 0.003 Å
• α: 109.24 ± 0.03°
• β: 90.66 ± 0.03°
• γ: 104.02 ± 0.03°
• Cell volume: 1055.1 ± 0.5 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: 0.0967
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes