Information card for entry 2215083

Structure parameters

• Common name: Aqua[N,N'-bis(5-bromosalicylidene)propylene-1,3-diiminato]chlorido manganese(III)]
• Chemical name: Aquachlorido{4,4'-dibromo-2,2'-[propane-1,3- diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
• Formula: C17 H16 Br2 Cl Mn N2 O3
• Calculated formula: C17 H16 Br2 Cl Mn N2 O3
• SMILES: [Mn]123(Cl)(Oc4ccc(Br)cc4C=[N]2CCC[N]3=Cc2cc(Br)ccc2O1)[OH2]
• Title of publication: Aquachlorido{4,4'-dibromo-2,2'-[propane-1,3-diylbis(nitrilomethylidyne)]diphenolato}manganese(III)
• Authors of publication: Hwang, In-Chul; Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: m2365 - m2365
• a: 13.2369 ± 0.0014 Å
• b: 10.2666 ± 0.0011 Å
• c: 13.8635 ± 0.0015 Å
• α: 90°
• β: 96.434 ± 0.002°
• γ: 90°
• Cell volume: 1872.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.84
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes