Information card for entry 7704118

Structure parameters

• Formula: C40 H23 B F15 N P Re S3
• Calculated formula: C40 H23 B F15 N P Re S3
• SMILES: [Re]12([S](CCS2)CCS1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=NB(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and reactivity of nitridorhenium complexes incorporating the mercaptoethylsulfide (SSS) ligand.
• Authors of publication: Lambic, Nikola S.; Sommer, Roger D.; Ison, Elon A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 18
• Pages of publication: 6127 - 6134
• a: 11.7619 ± 0.0005 Å
• b: 23.8487 ± 0.001 Å
• c: 14.2711 ± 0.0006 Å
• α: 90°
• β: 101.465 ± 0.001°
• γ: 90°
• Cell volume: 3923.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.05 K
• Number of distinct elements: 8
• 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: 0.02
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections included in the refinement: 0.0434
• 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