Information card for entry 2203089

Structure parameters

• Chemical name: Bis[aquachlorobis(1,10-phenanthroline)manganese(II)] benzene-1,4-dioxyacetate dihydrate
• Formula: C58 H48 Cl2 Mn2 N8 O10
• Calculated formula: C58 H48 Cl2 Mn2 N8 O10
• SMILES: [n]12c3c(ccc4ccc[n]([Mn]51([n]1cccc6ccc7c([n]5ccc7)c16)(Cl)[OH2])c34)ccc2.[O-]C(=O)COc1ccc(OCC(=O)[O-])cc1.O.c1ccc2ccc3ccc[n]4c3c2[n]1[Mn]14([n]2cccc3ccc4ccc[n]1c4c23)(Cl)[OH2].O
• Title of publication: Bis[aquachlorobis(1,10-phenanthroline)manganese(II)] benzene-1,4-dioxyacetate dihydrate
• Authors of publication: Shan Gao; Ji-Wei Liu; Li-Hua Huo; Hui Zhao; Jing-Gui Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m113 - m115
• a: 10.03 ± 0.002 Å
• b: 12.078 ± 0.002 Å
• c: 12.858 ± 0.003 Å
• α: 62.13 ± 0.03°
• β: 84.36 ± 0.03°
• γ: 73.23 ± 0.03°
• Cell volume: 1317.2 ± 0.6 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: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes