Information card for entry 4327829

Structure parameters

• Formula: C58 H53 N2 O2 P2 Re
• Calculated formula: C58 H53 N2 O2 P2 Re
• SMILES: [Re]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc2=C(c2n1ccc2)c1ccccc1)(C#[O])C#[O].C(CCC)C
• Title of publication: Luminescent Rhenium(I)-Dipyrrinato Complexes
• Authors of publication: Tracey M. McLean; Janice L. Moody; Mark R. Waterland; Shane G. Telfer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 446 - 455
• a: 20.5988 ± 0.0004 Å
• b: 12.3217 ± 0.0002 Å
• c: 20.7201 ± 0.0015 Å
• α: 90°
• β: 115.665 ± 0.008°
• γ: 90°
• Cell volume: 4740.2 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0836
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No