Information card for entry 7038085

Structure parameters

• Formula: C30 H21 N2 O3 P Re S
• Calculated formula: C30 H21 N2 O3 P Re S
• SMILES: [Re]1([S]=C(c2[nH]ccc2)c2n1ccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Postcomplexation synthetic routes to dipyrrin complexes.
• Authors of publication: Perl, David; Bisset, Sean W.; Telfer, Shane G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2440 - 2443
• a: 11.6593 ± 0.0002 Å
• b: 14.0709 ± 0.0003 Å
• c: 18.5868 ± 0.0013 Å
• α: 110.002 ± 0.008°
• β: 99.723 ± 0.007°
• γ: 102.301 ± 0.007°
• Cell volume: 2700.8 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No