Information card for entry 2234836

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aqua(1,10-phenanthroline- κ^2^<i>N</i>,<i>N</i>')manganese(II)]-{μ-4,4'-[(4- carboxybenzyl)nitrilo]dibenzoato- κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}] monohydrate]
• Formula: C34 H27 Mn N3 O8
• Calculated formula: C34 H27 Mn N3 O8
• SMILES: [Mn]123([n]4cccc5ccc6ccc[n]1c6c45)([O]=C(c1ccc(cc1)N(c1ccc(C(=O)[O-])cc1)Cc1ccc(C(=O)O)cc1)O2)([OH2])[O]=C(c1ccc(cc1)N(c1ccc(C2=[O][Mn]4([n]5cccc6ccc7ccc[n]4c7c56)(O2)[OH2])cc1)Cc1ccc(C(=O)O)cc1)O3.O.O
• Title of publication: <i>catena</i>-Poly[[[aqua(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)]-{μ-4,4'-[(4-carboxybenzyl)nitrilo]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}] monohydrate]
• Authors of publication: Hu, Jin-Song; Jing, Lei; Song, Xiao-Ming; He, Jie
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: m650 - m651
• a: 15.142 ± 0.002 Å
• b: 9.6734 ± 0.0013 Å
• c: 21.313 ± 0.003 Å
• α: 90°
• β: 107.445 ± 0.003°
• γ: 90°
• Cell volume: 2978.2 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes