Information card for entry 8104705

Structure parameters

• Formula: C27 H23 N4 O5 Re S
• Calculated formula: C27 H23 N4 O5 Re S
• Title of publication: The crystal structure of fac-tricarbonyl (N′-benzoyl-N,N-diphenylcarbamimidothioato-κ2 S,O)-(pyrazole-κN)rhenium(I) — methanol (1/1) C26H23O4N4SRe
• Authors of publication: Komane, Wesley K.; Mokolokolo, Pennie; Vatsha, Banele; Manicum, Amanda-Lee E.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 767 - 769
• a: 9.919 ± 0.002 Å
• b: 11.752 ± 0.003 Å
• c: 12.717 ± 0.003 Å
• α: 111.098 ± 0.007°
• β: 94.467 ± 0.007°
• γ: 98.295 ± 0.007°
• Cell volume: 1355 ± 0.6 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No