Information card for entry 4315122

Structure parameters

• Formula: C24 H16 Cl2 I3 N6 O2 Re
• Calculated formula: C24 H16 Cl2 I3 N6 O2 Re
• SMILES: c1([N]2[Re]3([n]4ccccc4N=2)([n]2ccccc2N=[N]3c2ccc(cc2)Cl)(C#[O])C#[O])ccc(cc1)Cl.[I-](I)I
• Title of publication: Redox Induced Electron Transfer in Doublet Azo-Anion Diradical Rhenium(II) Complexes. Characterization of Complete Electron Transfer Series
• Authors of publication: Nandadulal Paul; Subhas Samanta; Sreebrata Goswami
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 2649 - 2655
• a: 8.6584 ± 0.0008 Å
• b: 25.702 ± 0.002 Å
• c: 16.3585 ± 0.0016 Å
• α: 90°
• β: 102.703 ± 0.003°
• γ: 90°
• Cell volume: 3551.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.74
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No