Information card for entry 2205234

Structure parameters

• Chemical name: Bis(μ-4-bromoisophthalato)bis[bis(1,10-phenanthroline)manganese(II)] tetrahydrate
• Formula: C64 H46 Br2 Mn2 N8 O12
• Calculated formula: C64 H46 Br2 Mn2 N8 O12
• SMILES: c1ccc2ccc3ccc[n]4[Mn]56([n]1c2c34)([n]1cccc2c1c1[n]5cccc1cc2)OC(=O)c1cc(c(cc1)Br)C(=O)O[Mn]12([n]3cccc4ccc5ccc[n]1c5c34)([n]1cccc3ccc4ccc[n]2c4c13)OC(=O)c1cc(c(Br)cc1)C(=O)O6.O.O.O.O
• Title of publication: Bis(μ-4-bromoisophthalato)bis[bis(1,10-phenanthroline)manganese(II)] tetrahydrate
• Authors of publication: Hong-Ping Xiao; Mao-Lin Hu; Ji-Xin Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m443 - m445
• a: 10.2104 ± 0.0014 Å
• b: 12.1592 ± 0.0016 Å
• c: 13.9932 ± 0.0019 Å
• α: 66.705 ± 0.002°
• β: 70.878 ± 0.002°
• γ: 70.7 ± 0.002°
• Cell volume: 1466.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0985
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes