Information card for entry 2011332

Structure parameters

• Formula: C43 H33 Br4 Cl2 Fe2 N5 O6
• Calculated formula: C43 H33 Br4 Cl2 Fe2 N5 O6
• SMILES: c12ccc(cc1C=[N]1c3ccccc3[N]3=Cc4cc(ccc4O[Fe]13(O2)Cl)Br)Br.c12ccc(cc1C=[N]1c3ccccc3[N]3=Cc4cc(ccc4O[Fe]13(O2)([OH2])Cl)Br)Br.C(=O)N(C)C
• Title of publication: A complex containing both five- and six-coordinate [bis(5-bromosalicylidene)benzene-1,2-diimine]chloroiron(III)
• Authors of publication: Elmali, Ayhan; Kavlakoglu, Ebru; Elerman, Yalc̨ın; Svoboda, Ingrid
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1097 - 1099
• a: 11.623 ± 0.002 Å
• b: 13.426 ± 0.003 Å
• c: 15.156 ± 0.002 Å
• α: 76.44 ± 0.01°
• β: 71.3 ± 0.01°
• γ: 75.16 ± 0.02°
• Cell volume: 2135.3 ± 0.7 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes