Information card for entry 7038083

Structure parameters

• Formula: C31 H24 N2 O3 P Re S
• Calculated formula: C31 H24 N2 O3 P Re S
• SMILES: [Re]1([n]2c(=C(SC)c3n1ccc3)ccc2)([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: 8.576 ± 0.0002 Å
• b: 9.7596 ± 0.0002 Å
• c: 16.4484 ± 0.0012 Å
• α: 90°
• β: 92.133 ± 0.007°
• γ: 90°
• Cell volume: 1375.75 ± 0.11 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0329
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No