Information card for entry 4319109

Structure parameters

• Formula: C29 H10 Br12 Cr Fe O6 S2
• Calculated formula: C29 H10 Br12 Cr Fe O6 S2
• 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.[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]8[cH]7[cH]6[cH]51.S=C=S
• 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: 11.075 ± 0.001 Å
• b: 11.2691 ± 0.0007 Å
• c: 16.899 ± 0.002 Å
• α: 86.12 ± 0.003°
• β: 80.609 ± 0.001°
• γ: 73.578 ± 0.001°
• Cell volume: 1995.4 ± 0.3 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.0494
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.8
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No