Information card for entry 4307672

Structure parameters

• Formula: C14 H10 Cl N3 O2 Re
• Calculated formula: C14 H11 Cl N3 O2 Re
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1cccc2)([N]#CC)(C#[O])C#[O]
• Title of publication: Photochemical Ligand Substitution Reactions of fac-[Re(bpy)(CO)3Cl] and Derivatives
• Authors of publication: Shunsuke Sato; Akiko Sekine; Yuji Ohashi; Osamu Ishitani; Ana Maria Blanco-Rodríguez; Vlček, Jr., Antonín; Taiju Unno; Kazuhide Koike
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3531 - 3540
• a: 8.1712 ± 0.0006 Å
• b: 12.1173 ± 0.0013 Å
• c: 16.383 ± 0.0011 Å
• α: 90°
• β: 100.369 ± 0.002°
• γ: 90°
• Cell volume: 1595.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0372
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No