Information card for entry 7038084

Structure parameters

• Formula: C51 H36 N2 O6 P2 Re2 S
• Calculated formula: C51 H36 N2 O6 P2 Re2 S
• SMILES: [Re]1([S]2C(=c3[n]1ccc3)c1n([Re]2([P](c2ccccc2)(c2ccccc2)c2ccccc2)(C#[O])(C#[O])C#[O])ccc1)([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: 10.932 ± 0.0002 Å
• b: 17.1113 ± 0.0003 Å
• c: 24.1889 ± 0.0017 Å
• α: 90°
• β: 91.534 ± 0.006°
• γ: 90°
• Cell volume: 4523.2 ± 0.3 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No