Information card for entry 4326452

Structure parameters

• Formula: C33 H24 Cl3 Cr I3 N9
• Calculated formula: C33 H24 Cl3 Cr I3 N9
• SMILES: I[I-]I.[Cr]123([n]4c(N=[N]1c1c(Cl)cccc1)cccc4)([n]1c(N=[N]2c2ccccc2Cl)cccc1)[n]1ccccc1N=[N]3c1ccccc1Cl
• Title of publication: Isolation and Assessment of the Molecular and Electronic Structures of Azo-Anion-Radical Complexes of Chromium and Molybdenum. Experimental and Theoretical Characterization of Complete Electron-Transfer Series
• Authors of publication: Sucheta Joy; Tobias Krämer; Nanda D. Paul; Priyabrata Banerjee; John E. McGrady; Sreebrata Goswami
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9993 - 10004
• a: 14.205 ± 0.005 Å
• b: 16.937 ± 0.005 Å
• c: 16.102 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.699 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3819 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No