Information card for entry 4318419

Structure parameters

• Formula: C28 H16 Cl8 Cr N2 O4
• Calculated formula: C28 H16 Cl8 Cr N2 O4
• SMILES: c12c(c(c(c(c1O[Cr]13([n]4cc(C)c(c5c4c4[n]1cc(c(c4cc5)C)C)C)(O2)Oc1c(c(c(c(c1O3)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl
• Title of publication: Synthesis and Ligand-Based Mixed Valency of cis- and trans-CrIII(X4SQ)(X4Cat)(L)n (X = Cl and Br,n= 1 or 2) Complexes: Effects of Solvent Media on Intramolecular Charge Distribution and Ligand Dissociation of CrIII(X4SQ)3
• Authors of publication: Ho-Chol Chang; Katsunori Mochizuki; Susumu Kitagawa
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4444 - 4452
• a: 16.128 ± 0.007 Å
• b: 26.148 ± 0.005 Å
• c: 8.5648 ± 0.0009 Å
• α: 90°
• β: 102.944 ± 0.002°
• γ: 90°
• Cell volume: 3520.1 ± 1.7 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.405
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No