Information card for entry 2220133

Structure parameters

• Chemical name: catena-Poly[[(1,10-phenanthroline)manganese(II)]-μ~3~-5-methylisophthalato]
• Formula: C21 H14 Mn N2 O4
• Calculated formula: C21 H14 Mn N2 O4
• SMILES: [Mn]123([n]4cccc5ccc6ccc[n]2c6c45)[O]=C(O1)c1cc(cc(c1)C)C(=[O]1)O[Mn]24([O]=C(O2)c2cc(cc(c2)C)C(=O)O3)([n]2cccc3ccc5ccc[n]4c5c23)[O]=C(O2)c3cc(cc(c3)C)C3=[O][Mn]4(O3)([n]3cccc5ccc6ccc[n]4c6c35)OC(=O)c3cc(cc(c3)C)C3=[O][Mn]421(O3)[n]1cccc2ccc3ccc[n]4c3c12
• Title of publication: <i>catena</i>-Poly[[(1,10-phenanthroline)manganese(II)]-μ~3~-5-methylisophthalato]
• Authors of publication: Yu, Zhao-Lian; Hu, Jiang-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m1522
• a: 9.2837 ± 0.0011 Å
• b: 10.3786 ± 0.0013 Å
• c: 18.824 ± 0.002 Å
• α: 90°
• β: 101.372 ± 0.002°
• γ: 90°
• Cell volume: 1778.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes