Information card for entry 4319107

Structure parameters

• Formula: C38 H20 Br12 Co2 Cr O6
• Calculated formula: C38 H20 Br12 Co2 Cr O6
• SMILES: Brc1c2O[Cr]34(Oc2c(Br)c(Br)c1Br)(Oc1c(Br)c(Br)c(Br)c(Br)c1O3)Oc1c(Br)c(Br)c(Br)c(Br)c1O4.[Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: New Molecular Assemblies of Redox Isomers, [CrIII(X4SQ)3-n (X4Cat)n]-n(X = Cl and Br; n = 0, 1, and 2), with Metallocenium Cations, [MIIICp2]+ (M = Co and Fe): X-ray Crystal Structures and Physical Properties
• Authors of publication: Ho-Chol Chang; Hitoshi Miyasaka; Susumu Kitagawa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 146 - 156
• a: 13.472 ± 0.001 Å
• b: 20.5443 ± 0.0005 Å
• c: 17.6961 ± 0.0003 Å
• α: 90°
• β: 110.432 ± 0.0004°
• γ: 90°
• Cell volume: 4589.7 ± 0.4 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No