Information card for entry 4327833

Structure parameters

• Formula: C49 H55 N2 O4 P2 Re
• Calculated formula: C49 H55 N2 O4 P2 Re
• SMILES: [Re]1([n]2cccc2=C(c2n1ccc2)c1ccc(cc1)C(=O)OC)([P](CCCC)(CCCC)CCCC)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• 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: 12.0645 ± 0.0002 Å
• b: 23.9343 ± 0.0004 Å
• c: 15.6919 ± 0.0011 Å
• α: 90°
• β: 98.539 ± 0.007°
• γ: 90°
• Cell volume: 4480.9 ± 0.3 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No