Information card for entry 4335300

Structure parameters

• Formula: C47 H26 B F24 N2 O3 Re S
• Calculated formula: C47 H26 B F24 N2 O3 Re S
• SMILES: [Re]1([n]2c(c3[n]1cccc3)cccc2)([S](C)C)(C#[O])(C#[O])C#[O].c1c(C(F)(F)F)cc(cc1[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Title of publication: Intramolecular Nucleophilic Addition to the 2 Position of Coordinated 2,2'-Bipyridine by a Deprotonated Dimethyl Sulfide Ligand
• Authors of publication: Rebeca Arévalo; Julio Pérez; Lucía Riera
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6785 - 6787
• a: 16.4783 ± 0.0002 Å
• b: 18.237 ± 0.0003 Å
• c: 16.6378 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4999.9 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No