Information card for entry 2212070

Structure parameters

• Chemical name: Diaquabis[(E)-2-(4-oxopentan-2-ylideneamino)benzoato-κO]dipyridinemanganese(II)
• Formula: C34 H36 Mn N4 O8
• Calculated formula: C34 H36 Mn N4 O8
• SMILES: c1(ccccc1/N=C(C)/CC(=O)C)C(=O)O[Mn]([n]1ccccc1)([n]1ccccc1)(OC(=O)c1ccccc1/N=C(\C)CC(=O)C)([OH2])[OH2]
• Title of publication: Diaquabis[(<i>E</i>)-2-(4-oxopentan-2-ylideneamino)benzoato-κ<i>O</i>]dipyridinemanganese(II)
• Authors of publication: Shao-Min Shi; Zong-Qiu Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m426 - m428
• a: 9.9611 ± 0.0007 Å
• b: 14.5346 ± 0.001 Å
• c: 12.5321 ± 0.0008 Å
• α: 90°
• β: 110.109 ± 0.001°
• γ: 90°
• Cell volume: 1703.8 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes