Information card for entry 4320463

Structure parameters

• Formula: C22 H16 Cr I3 N6 S2
• Calculated formula: C22 H16 Cr I3 N6 S2
• SMILES: [I-](I)I.[Cr]12([n]3c(c4cccc[n]14)cccc3)([n]1c(cccc1)c1cccc[n]21)(N=C=S)N=C=S
• Title of publication: Interaction of I- and I3- with a Redox-Stable Cr(III)-Based Structural Surrogate for Photo-Oxidized "N3 Dye"
• Authors of publication: Brian J. Walter; C. Michael Elliott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5924 - 5927
• a: 8.433 ± 0.003 Å
• b: 10.292 ± 0.003 Å
• c: 16.54 ± 0.005 Å
• α: 95.209 ± 0.007°
• β: 100.844 ± 0.006°
• γ: 103.526 ± 0.006°
• Cell volume: 1357.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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 all reflections: 0.2081
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.592
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No