Information card for entry 4070000

Structure parameters

• Formula: C40 H27 N4 O3 Re
• Calculated formula: C40 H27 N4 O3 Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2c(cc(c3ccccc3)c2=Nc2c(c3ccccc3)cc(c3ccccc3)n12)c1ccccc1)[n]1ccccc1
• Title of publication: fac-Tricarbonyl Rhenium(I) Azadipyrromethene Complexes
• Authors of publication: Partyka, David V.; Deligonul, Nihal; Washington, Marlena P.; Gray, Thomas G.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5837
• a: 10.3966 ± 0.0012 Å
• b: 11.9293 ± 0.0013 Å
• c: 13.3425 ± 0.0015 Å
• α: 67.456 ± 0.001°
• β: 85.789 ± 0.001°
• γ: 86.364 ± 0.001°
• Cell volume: 1523.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0491
• Weighted residual factors for all reflections included in the refinement: 0.0563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No