Information card for entry 4082530

Structure parameters

• Formula: C99 H114 Cl3 N6 Rh3
• Calculated formula: C99 H114 Cl3 N6 Rh3
• Title of publication: A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties
• Authors of publication: Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 394
• a: 18.20666 ± 0.00012 Å
• b: 21.18239 ± 0.00013 Å
• c: 21.55681 ± 0.00015 Å
• α: 90°
• β: 90.7989 ± 0.0006°
• γ: 90°
• Cell volume: 8312.8 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No