Information card for entry 2216256

Structure parameters

• Chemical name: Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^N,N')bis(4-hydroxybenzoato)- κO,κ^2^O,O'-manganese(II)–2,9-dimethyl-1,10-phenanthroline–ethanol–water (1/1/1/1)
• Formula: C44 H44 Mn N4 O9
• Calculated formula: C44 H44 Mn N4 O9
• SMILES: [Mn]12(OC(=[O]1)c1ccc(O)cc1)(OC(=O)c1ccc(O)cc1)([OH2])[n]1c(ccc3ccc4ccc([n]2c4c13)C)C.OCC.O.n1c(ccc2ccc3ccc(nc3c12)C)C
• Title of publication: Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')bis(4-hydroxybenzoato)-κ<i>O</i>,κ^2^<i>O</i>,<i>O</i>'-manganese(II)–2,9-dimethyl-1,10-phenanthroline–ethanol–water (1/1/1/1)
• Authors of publication: Xuan, Xiao-peng; Zhao, Pei-zheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3180 - m3181
• a: 15.908 ± 0.0012 Å
• b: 18.4137 ± 0.0014 Å
• c: 15.4744 ± 0.0011 Å
• α: 90°
• β: 115.585 ± 0.001°
• γ: 90°
• Cell volume: 4088.4 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0607
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKαradiation
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes