Information card for entry 8107534

Structure parameters

• Formula: C23 H24 N3 O4 Re S
• Calculated formula: C23 H24 N3 O4 Re S
• SMILES: C(#[O])[Re]1(C#[O])(C#[O])([n]2ccccc2)OC(c2ccccc2)=NC(N(C)C2CCCCC2)=[S]1
• Title of publication: The crystal structure of fac-tricarbonyl(N-benzoyl-N,N-cyclohexylmethylcarbamimidothioato-κ2 S,O)-(pyridine-κN)rhenium(I), C23H24N3O4ReS
• Authors of publication: Makhakhayi, Luleka; Malan, Frederick P.; Tembu, Vuyelwa J.; Nkambule, Comfort M.; Manicum, Amanda-Lee E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2023
• Journal volume: 238
• Journal issue: 4
• Pages of publication: 697 - 699
• a: 15.1264 ± 0.0004 Å
• b: 15.1167 ± 0.0005 Å
• c: 20.15 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4607.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No