Information card for entry 4319108

Structure parameters

• Formula: C34 H16 Cl12 Cr Fe O6
• Calculated formula: C34 H16 Cl12 Cr Fe O6
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[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.c1ccccc1
• 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: 10.9346 ± 0.0003 Å
• b: 13.939 ± 0.002 Å
• c: 14.3387 ± 0.0008 Å
• α: 82.036 ± 0.003°
• β: 75.47 ± 0.002°
• γ: 67.498 ± 0.001°
• Cell volume: 1952.3 ± 0.3 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 2.491
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No