Information card for entry 7038839

Structure parameters

• Common name: tri(dmp-BIAN)Cr
• Chemical name: tri(N,N'-bis(3,5-dimethylphenylimino)acenaphthenesemiquinone) chromium
• Formula: C84 H72 Cr N6
• Calculated formula: C84 H72 Cr N6
• SMILES: C12C(c3c4c1cccc4ccc3)=[N]([Cr]13([N]=2c2cc(cc(c2)C)C)([N](=C2C(c4c5c2cccc5ccc4)=[N]3c2cc(cc(c2)C)C)c2cc(cc(c2)C)C)[N](=C2C(c3c4c2cccc4ccc3)=[N]1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)c1cc(cc(c1)C)C
• Title of publication: Voltage clustering in redox-active ligand complexes: mitigating electronic communication through choice of metal ion.
• Authors of publication: Zarkesh, Ryan A.; Ichimura, Andrew S.; Monson, Todd C.; Tomson, Neil C.; Anstey, Mitchell R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9962 - 9969
• a: 13.1548 ± 0.0002 Å
• b: 13.1548 ± 0.0002 Å
• c: 71.8546 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10768.5 ± 0.3 ų
• Cell temperature: 150.05 ± 0.1 K
• Ambient diffraction temperature: 150.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No