Information card for entry 2221541

Structure parameters

• Chemical name: Poly[bis(μ~3~-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
• Formula: C40 H22 Mn2 N6 O12
• Calculated formula: C40 H22 Mn2 N6 O12
• SMILES: [Mn]1234([n]5c6c7[n]3cccc7ccc6ccc5)OC(=[O]1)c1cc(N(=O)=O)cc(c1)C(=O)O[Mn]13([n]5c6c7[n]1cccc7ccc6ccc5)OC(=[O]3)c1cc(N(=O)=O)cc(c1)C(O2)=[O][Mn]123([n]5c6c7[n]3cccc7ccc6ccc5)OC(=[O]1)c1cc(N(=O)=O)cc(c1)C(=O)O[Mn]13([n]5c6c7[n]1cccc7ccc6ccc5)OC(=[O]3)c1cc(N(=O)=O)cc(c1)C(O2)=[O]4
• Title of publication: Poly[bis(μ~3~-5-nitroisophthalato)bis(1,10-phenanthroline)dimanganese(II)]
• Authors of publication: Wang, Hai-Dong; Li, Min-Min; He, Hong-Yin; Jiang, Fu-Bin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: m416
• a: 10.0602 ± 0.0001 Å
• b: 14.3435 ± 0.0002 Å
• c: 14.6637 ± 0.0002 Å
• α: 104.052 ± 0.001°
• β: 102.633 ± 0.001°
• γ: 110.46 ± 0.001°
• Cell volume: 1812.7 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes