Information card for entry 4071919

Structure parameters

• Common name: 04217
• Formula: C22 H22 Cr
• Calculated formula: C22 H22 Cr
• SMILES: [Cr]12345678([c]9%10[c]3([cH]2[cH]1[cH]49)c(ccc%10C)C)[c]12[c]8([cH]7[cH]6[cH]51)c(ccc2C)C
• Title of publication: Tunable Spin-Crossover Behavior in Polymethylated Bis(indenyl)chromium(II) Complexes: The Significance of Benzo-Ring Substitution
• Authors of publication: Meredith, M. Brett; Crisp, Jeffrey A.; Brady, Erik D.; Hanusa, Timothy P.; Yee, Gordon T.; Pink, Maren; Brennessel, William W.; Young, Victor G.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5464
• a: 15.3746 ± 0.0014 Å
• b: 18.3542 ± 0.0016 Å
• c: 12.656 ± 0.001 Å
• α: 90°
• β: 108.44 ± 0.002°
• γ: 90°
• Cell volume: 3388 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No