Information card for entry 4335298

Structure parameters

• Formula: C41.5 H46 Cl N2 O3 Re S
• Calculated formula: C41.5 H46 Cl N2 O3 Re S
• SMILES: [Re]12([S](C)CC3(N1c1c(cccc1C(C)C)C(C)C)C(=[N]2c1c(cccc1C(C)C)C(C)C)c1c2c3cccc2ccc1)(C#[O])(C#[O])C#[O].ClCCl
• 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: 26.201 ± 0.001 Å
• b: 14.3041 ± 0.0003 Å
• c: 24.6857 ± 0.0009 Å
• α: 90°
• β: 116.928 ± 0.004°
• γ: 90°
• Cell volume: 8248.6 ± 0.6 ų
• Cell temperature: 123 ± 0.3 K
• Ambient diffraction temperature: 123 ± 0.3 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No