Information card for entry 7113825

Structure parameters

• Chemical name: Isothiocyanato(1,3,4-triphenyl-1,2,4-triazol-5-ylidene) (1-C6H4-3,4-diphenyl-1,2,4-triazol-5-ylidene)nitridorhenium(V)
• Formula: C41 H29 N8 Re S
• Calculated formula: C41 H29 N8 Re S
• SMILES: [Re]1(#N)(=C2N(c3ccccc3)C(=NN2c2ccccc2)c2ccccc2)(=C2N(c3ccccc3)C(=NN2c2ccccc12)c1ccccc1)N=C=S
• Title of publication: Stable nitridorhenium(V) complexes with an N-heterocyclic carbene
• Authors of publication: Braband, Henrik; Abram, Ulrich
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 19
• Pages of publication: 2436 - 2437
• a: 15.229 ± 0.003 Å
• b: 12.32 ± 0.002 Å
• c: 19.344 ± 0.002 Å
• α: 90°
• β: 103.11 ± 0.01°
• γ: 90°
• Cell volume: 3534.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104816
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No