Information card for entry 2222836

Structure parameters

• Chemical name: Aqua(2,9-dimethyl-1,10-phenanthroline-κ^2^N,N')bis(3-hydroxybenzoato- κO)manganese(II)–2,9-dimethyl-1,10-phenanthroline–water (1/1/1)
• Formula: C42 H38 Mn N4 O8
• Calculated formula: C42 H38 Mn N4 O8
• SMILES: [Mn]1([OH2])(OC(=O)c2cccc(O)c2)(OC(=O)c2cc(O)ccc2)[n]2c(C)ccc3ccc4ccc([n]1c4c23)C.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(3-hydroxybenzoato-κ<i>O</i>)manganese(II)–2,9-dimethyl-1,10-phenanthroline–water (1/1/1)
• Authors of publication: Liu, Xuejun; Jin, Linyu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m901
• a: 14.7103 ± 0.0016 Å
• b: 18.578 ± 0.002 Å
• c: 14.4598 ± 0.0016 Å
• α: 90°
• β: 106.302 ± 0.001°
• γ: 90°
• Cell volume: 3792.8 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1081
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes