Information card for entry 4118026

Structure parameters

• Common name: [ReNPh(LPh)(LPh-H)]
• Chemical name: Diphenyl(1,3,4-Triphenyl-1,2,4-triazol-5-yliden-C)(1,3,4-Triphenyl-1,2,4- triazol-5-ylidenato-C,C)nitridotechnetium(V)
• Formula: C46 H34 N7 Re
• Calculated formula: C46 H34 N7 Re
• SMILES: [Re]1(#N)(=C2N(C(=NN2c2ccccc2)c2ccccc2)c2ccccc2)(=C2N(C(=NN2c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Aryl and NHC Compounds of Technetium and Rhenium
• Authors of publication: Elisabeth Oehlke; Shushu Kong; Pawel Arciszewski; Swantje Wiebalck; Ulrich Abram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9118 - 9121
• a: 12.383 ± 0.001 Å
• b: 16.239 ± 0.001 Å
• c: 21.731 ± 0.002 Å
• α: 90°
• β: 121.27 ± 0.01°
• γ: 90°
• Cell volume: 3735 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1632
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No