Information card for entry 7217751

Structure parameters

• Formula: C22 H15 Cl2 N2 O3 Re S
• Calculated formula: C22 H15 Cl2 N2 O3 Re S
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([N](c2ccccc2[S]1Cc1ccccc1)=Nc1ccc(cc1)Cl)Cl
• Title of publication: Mononuclear rhenium(I) complexes incorporating 2-(Arylazo)phenyl benzyl thioethers: synthesis, structure, spectral, DFT and TDDFT study
• Authors of publication: Mondal, Pallab; Sarkar, Rupa; Hens, Amar; Rajak, Kajal Krishna
• Journal of publication: RSC Advances
• Year of publication: 2014
• a: 11.3004 ± 0.0014 Å
• b: 12.5107 ± 0.0015 Å
• c: 16.729 ± 0.002 Å
• α: 90°
• β: 108.932 ± 0.002°
• γ: 90°
• Cell volume: 2237.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections included in the refinement: 0.0447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No