Information card for entry 4319106

Structure parameters

• Formula: C38 H20 Cl12 Co2 Cr O6
• Calculated formula: C38 H20 Cl12 Co2 Cr O6
• SMILES: [Co]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Cr]123(Oc4c(Cl)c(Cl)c(Cl)c(Cl)c4O1)(Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O3
• 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: 9.76 ± 0.005 Å
• b: 31.535 ± 0.006 Å
• c: 14.191 ± 0.007 Å
• α: 90°
• β: 108.08 ± 0.04°
• γ: 90°
• Cell volume: 4152 ± 3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 2.397
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No