Information card for entry 4079151

Structure parameters

• Formula: C37 H32 F6 N3 O4 P2 Re
• Calculated formula: C37 H32 F6 N3 O4 P2 Re
• SMILES: [Re]1([P](C)(c2ccccc2)c2ccccc2)([n]2cccc3c2c2[n]1cccc2cc3)(C#[O])(C#[O])=C1Oc2c(N1)cccc2.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Luminescent Rhenium(I) Phenanthroline Complexes with a Benzoxazol-2-ylidene Ligand: Synthesis, Characterization, and Photophysical Study
• Authors of publication: Ko, Chi-Chiu; Ng, Chi-On; Yiu, Shek-Man
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 20
• Pages of publication: 7074
• a: 10.9257 ± 0.0002 Å
• b: 20.0094 ± 0.0003 Å
• c: 17.2111 ± 0.0003 Å
• α: 90 ± 0.02°
• β: 100.859 ± 0.002°
• γ: 90 ± 0.02°
• Cell volume: 3695.26 ± 0.11 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133.1 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: 0.0245
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No