Information card for entry 4318417

Structure parameters

• Formula: C16 H6 Cl8 Cr N2 O4
• Calculated formula: C16 H6 Cl8 Cr N2 O4
• SMILES: [Cr]12([N]#CC)([N]#CC)(Oc3c(c(c(c(c3O1)Cl)Cl)Cl)Cl)Oc1c(c(c(c(c1O2)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: 5.9174 ± 0.0008 Å
• b: 9.4798 ± 0.0008 Å
• c: 10.672 ± 0.002 Å
• α: 109.517 ± 0.005°
• β: 99.967 ± 0.003°
• γ: 92.822 ± 0.002°
• Cell volume: 552.03 ± 0.14 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: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.678
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No