Information card for entry 4069374

Structure parameters

• Formula: C33 H36 B F4 N4 O Rh
• Calculated formula: C33 H36 B F4 N4 O Rh
• SMILES: [Rh]1([n]2c(c3[n]1ccc(c3)C)cc(cc2)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.[B](F)(F)(F)[F-].O=C(C)C
• Title of publication: Thermochromic and Aggregation Properties of Bis(phenylisocyano) Rhodium(I) Diimine Complexes
• Authors of publication: Lo, Larry Tso-Lun; Ng, Chi-On; Feng, Hua; Ko, Chi-Chiu
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3597
• a: 14.7171 ± 0.0005 Å
• b: 13.9287 ± 0.0004 Å
• c: 16.6506 ± 0.0005 Å
• α: 90°
• β: 109.209 ± 0.003°
• γ: 90°
• Cell volume: 3223.18 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No