Information card for entry 8101816

Structure parameters

• Common name: Me-Butiphane Rh (NBD)
• Chemical name: (η^4^-norborna-2,5-dien)-(2,3-bis((S,S)-2,5-dimethyl- phospholanyl)-benzothiophene)-rhodium(I) tetrafluoroborate
• Formula: C27 H36 B F4 P2 Rh S
• Calculated formula: C27 H36 B F4 P2 Rh S
• SMILES: [Rh]1234([P]5(c6sc7c(c6[P]61[C@H](CC[C@@H]6C)C)cccc7)[C@H](CC[C@@H]5C)C)[CH]1=[CH]2C2[CH]3=[CH]4C1C2.[B](F)(F)(F)[F-]
• Title of publication: Crystal structure of (h^4^-norborna-2,5-dien){2,3-bis[(S,S)-2,5-dimethyl- phospholanyl]benzothiophene}rhodium(I) tetrafluoroborate, [Rh(C~7~H~8~) (C~20~H~28~P~2~S)][BF~4~]
• Authors of publication: H.-J. Drexler; J.-T. Sun; D. Heller; U. Berens; M. Kesselgruber
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 3
• Pages of publication: 435 - 436
• a: 9.476 ± 0.0019 Å
• b: 16.223 ± 0.003 Å
• c: 18.615 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2861.7 ± 1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.765
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No