Information card for entry 2231369

Structure parameters

• Chemical name: Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^- bis[aquabis(4-bromobenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-manganese(II)]
• Formula: C40 H32 Br4 Mn2 N4 O12
• Calculated formula: C40 H32 Br4 Mn2 N4 O12
• SMILES: C1(=[O][Mn]2([n]3cc(ccc3)C(N)=[O][Mn]3([n]4cc(ccc4)C(N)=[O]2)([O]=C(c2ccc(cc2)Br)O3)(OC(=O)c2ccc(Br)cc2)[OH2])([OH2])(O1)OC(=O)c1ccc(Br)cc1)c1ccc(cc1)Br
• Title of publication: Di-μ-nicotinamide-κ^2^<i>N</i>^1^:<i>O</i>;κ^2^<i>O</i>:<i>N</i>^1^-bis[aquabis(4-bromobenzoato)-κ<i>O</i>;κ^2^<i>O</i>,<i>O</i>'-manganese(II)]
• Authors of publication: Necefoğlu, Hacali; Özbek, Füreya Elif; Öztürk, Vijdan; Adıgüzel, Vedat; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: m1128 - m1129
• a: 7.2213 ± 0.0002 Å
• b: 12.1782 ± 0.0003 Å
• c: 13.4931 ± 0.0004 Å
• α: 110.038 ± 0.003°
• β: 91.206 ± 0.002°
• γ: 103.653 ± 0.002°
• Cell volume: 1076.51 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1264
• 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