Information card for entry 8102621

Structure parameters

• Chemical name: diaqua-(1,10-phenanthroline)manganese(II) thiophene-2,5-dicarboxylate octahydrate, [Mn(H~2~O)~2~(C~12~H~8~N~2~)~2~][C~6~H~2~O~4~S].8H~2~O
• Formula: C30 H38 Mn N4 O14 S
• Calculated formula: C30 H38 Mn N4 O14 S
• SMILES: [Mn]12([OH2])([OH2])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.s1c(ccc1C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.O
• Title of publication: Crystal structure of diaqua-bis(1,10-phenanthroline)manganese(II) thiophene-2,5-dicarboxylate octahydrate, [Mn(H2O)2(C12H8N2)2][C6H2O4S] · 8H2O
• Authors of publication: Xiu-Mei Li; Yan-Ling Niu; Qing-Wei Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 121
• a: 13.8159 ± 0.0011 Å
• b: 23.7411 ± 0.0019 Å
• c: 10.4572 ± 0.0009 Å
• α: 90°
• β: 92.155 ± 0.001°
• γ: 90°
• Cell volume: 3427.6 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No