Information card for entry 4070001

Structure parameters

• Formula: C39 H22 N3 O3 Re S
• Calculated formula: C39 H22 N3 O3 Re S
• SMILES: [Re]1([S]2CCCC2)([n]2c(cc(c2=Nc2n1c(c1ccccc1)cc2c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(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: 11.9231 ± 0.0013 Å
• b: 11.9357 ± 0.0013 Å
• c: 12.8357 ± 0.0014 Å
• α: 63.96 ± 0.001°
• β: 74.728 ± 0.001°
• γ: 83.49 ± 0.001°
• Cell volume: 1583.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No