Information card for entry 4070002

Structure parameters

• Formula: C40 H31 N4 O3 Re
• Calculated formula: C40 H31 N4 O3 Re
• SMILES: [Re]1([n]2c(c3ccccc3)cc(c3ccccc3)c2=Nc2c(cc(c3ccccc3)n12)c1ccccc1)(C#[O])(C#[N]C(C)(C)C)(C#[O])C#[O]
• 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: 15.722 ± 0.002 Å
• b: 12.398 ± 0.0018 Å
• c: 17.657 ± 0.003 Å
• α: 90°
• β: 105.109 ± 0.001°
• γ: 90°
• Cell volume: 3322.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0404
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No