Information card for entry 2209187

Structure parameters

• Chemical name: catena-Poly[[(2-phenyl-1H-1,3,7,8- tetraazacyclopenta[l]phenanthrene)manganese(II)]-μ-benzene-1,4-dicarboxylato]
• Formula: C46 H28 Mn N8 O4
• Calculated formula: C46 H28 Mn N8 O4
• SMILES: [O-]C(=O)c1ccc(cc1)C(=O)O[Mn]12([n]3cccc4c3c3[n]2cccc3c2nc([nH]c42)c2ccccc2)([n]2cccc3c2c2[n]1cccc2c1nc([nH]c31)c1ccccc1)OC(=O)c1ccc(cc1)C(=O)O[Mn]12([n]3cccc4c3c3[n]1cccc3c1[nH]c(nc41)c1ccccc1)[n]1cccc3c1c1[n]2cccc1c1nc([nH]c31)c1ccccc1
• Title of publication: <i>catena</i>-Poly[[(2-phenyl-1<i>H</i>-1,3,7,8-tetraazacyclopenta[l]phenanthrene)manganese(II)]-μ-benzene-1,4-dicarboxylato]
• Authors of publication: Guang-Bo Che
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1244 - m1246
• a: 9.655 ± 0.0019 Å
• b: 10.451 ± 0.002 Å
• c: 10.626 ± 0.002 Å
• α: 90.48 ± 0.03°
• β: 114.87 ± 0.03°
• γ: 111.63 ± 0.03°
• Cell volume: 887.1 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0994
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes