Information card for entry 2004616

Structure parameters

• Formula: C80 H73 B N5 P2 Re S Si
• Calculated formula: C80 H73 B N5 P2 Re S Si
• SMILES: [Re]1(Sc2[n]1cccc2[Si](C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(N=Nc1ccccc1)N=[NH+]c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: [Re(NNPh)(NNHPh){2-S-C~5~H~3~N-3-Si(CH~3~)~3~}(PPh~3~)~2~]BPh~4~
• Authors of publication: Gernert, M. B.; Kooijman, H.; Hiller, W. P.; Dilworth, J. R.; Parrott, S. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 545 - 548
• a: 13.922 ± 0.003 Å
• b: 21.002 ± 0.002 Å
• c: 24.866 ± 0.002 Å
• α: 90°
• β: 105.51 ± 0.01°
• γ: 90°
• Cell volume: 7005.8 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0952
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.0584
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No