Information card for entry 4325168

Structure parameters

• Formula: C35 H21 Br3 Cl3 F6 N5 O P Re
• Calculated formula: C35 H21 Br3 Cl3 F6 N5 O P Re
• SMILES: [Re]1([n]2c3c4[n]1cccc4ccc3ccc2)(C#[N]c1ccc(Br)cc1)(C#[N]c1ccc(Br)cc1)(C#[N]c1ccc(Br)cc1)C#[O].ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, Functionalization, Characterization, and Photophysical Study of Carbonyl-Containing Isocyano Rhenium(I) Diimine Complexes
• Authors of publication: Apple Wai-Yi Cheung; Larry Tso-Lun Lo; Chi-Chiu Ko; Shek-Man Yiu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4798 - 4810
• a: 13.1665 ± 0.0002 Å
• b: 18.3381 ± 0.0003 Å
• c: 16.5999 ± 0.0003 Å
• α: 90°
• β: 94.5741 ± 0.0015°
• γ: 90°
• Cell volume: 3995.26 ± 0.12 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 9
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No