Information card for entry 7034722

Structure parameters

• Formula: C33 H41 B9 Cl4 N P2 Rh S
• Calculated formula: C33 H41 B9 Cl4 N P2 Rh S
• SMILES: [Rh]123456([P](c7ccccc7)(c7ccccc7)CC[P]1(c1ccccc1)c1ccccc1)[S]17[BH]893[BH]3%106[B]62([n]2ccccc2)[BH]2%115[BH]541[BH]178[BH]49%10[BH]362[BH]%11514.C(Cl)Cl.ClCCl
• Title of publication: [1,1-(η(2)-dppe)-3-(NC5H5)-closo-1,2-RhSB9H8]: conformational lability and reactivity with H2 upon protonation.
• Authors of publication: Mateo, Ana C.; Calvo, Beatriz; Macías, Ramón; Artigas, María José; Lahoz, Fernando J.; Oro, Luis A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9004 - 9013
• a: 9.861 ± 0.001 Å
• b: 10.3668 ± 0.001 Å
• c: 19.485 ± 0.002 Å
• α: 93.404 ± 0.002°
• β: 91.461 ± 0.002°
• γ: 100.058 ± 0.001°
• Cell volume: 1956.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No