Information card for entry 2203625

Structure parameters

• Chemical name: Bis[bis(1,10-phenanthroline)aquachlorozinc(II)] benzene-1,4-dioxyacetate dihydrate
• Formula: C58 H48 Cl2 N8 O10 Zn2
• Calculated formula: C58 H48 Cl2 N8 O10 Zn2
• SMILES: c1ccc2ccc3c4[n]([Zn]5([n]1c24)([n]1c2c4[n]5cccc4ccc2ccc1)([OH2])Cl)ccc3.O=C([O-])COc1ccc(OCC(=O)[O-])cc1.O.c1ccc2ccc3ccc[n]4c3c2[n]1[Zn]14([n]2cccc3ccc4ccc[n]1c4c23)(Cl)[OH2].O
• Title of publication: Bis[aquachlorobis(1,10-phenanthroline)zinc(II)] benzene-1,4-dioxyacetate dihydrate
• Authors of publication: Gao, Shan; Liu, Ji-Wei; Huo, Li-Hua; Zhao, Hui; Zhao, Jing-Gui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m620 - m621
• a: 9.95 ± 0.006 Å
• b: 12.06 ± 0.01 Å
• c: 12.81 ± 0.01 Å
• α: 61.95 ± 0.03°
• β: 80.65 ± 0.04°
• γ: 73.92 ± 0.03°
• Cell volume: 1302.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No