Information card for entry 2228592

Structure parameters

• Chemical name: Aqua[2-(3-carboxyphenoxy)acetato-κ<i>O</i>^1^]bis(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
• Formula: C34 H28 Mn N4 O10
• Calculated formula: C34 H28 Mn N4 O10
• SMILES: [Mn]12([OH2])(OC(=O)COc3cc(cc(c3)C(=O)O)C(=O)[O-])([n]3cccc4ccc5ccc[n]1c5c34)[n]1cccc3ccc4ccc[n]2c4c13.O.O
• Title of publication: Aqua[2-(3-carboxy-5-carboxylatophenoxy)acetato-κ<i>O</i>^1^]bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II) dihydrate
• Authors of publication: Cai, Yi-Ni; Chen, Jing; Feng, Yun-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1641 - m1642
• a: 8.1024 ± 0.0002 Å
• b: 22.3106 ± 0.0006 Å
• c: 17.5381 ± 0.0005 Å
• α: 90°
• β: 99.212 ± 0.002°
• γ: 90°
• Cell volume: 3129.46 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes