Information card for entry 2205700

Structure parameters

• Chemical name: [Aquabis(1,10-phenanthroline-κ^2^N,N')(2-sulfobenzoato-κO)manganese(II)] trihydrate
• Formula: C31 H28 Mn N4 O9 S
• Calculated formula: C31 H28 Mn N4 O9 S
• SMILES: [Mn]12(OC(=O)c3c(S(=O)(=O)[O-])cccc3)([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O.O
• Title of publication: Aquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')(2-sulfobenzoato-κ<i>O</i>)manganese(II) trihydrate
• Authors of publication: Hong-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: m942 - m944
• a: 10.2204 ± 0.0011 Å
• b: 12.4047 ± 0.0013 Å
• c: 13.7842 ± 0.0015 Å
• α: 106.505 ± 0.002°
• β: 94.417 ± 0.002°
• γ: 110.455 ± 0.002°
• Cell volume: 1539.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.101
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes