Information card for entry 7039043

Structure parameters

• Formula: C42 H46 B8 N P2 Rh S
• Calculated formula: C42 H46 B8 N P2 Rh S
• SMILES: c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Rh]123([BH]456[BH]781[B]12([n]2cccc(C)c2)([BH]298[BH]847[BH]45([BH]528[BH]19[S]45)[H]6)[H]3)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Postsynthetic modifications of [2,2,2-(H)(PPh3)2-closo-2,1-RhSB8H8] with Lewis bases: cluster modular tuning.
• Authors of publication: Luaces, Susana; Passarelli, Vincenzo; Artigas, María José; Lahoz, Fernando J.; Oro, Luis A.; Macías, Ramón
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8622 - 8636
• a: 12.885 ± 0.002 Å
• b: 20.215 ± 0.004 Å
• c: 16.344 ± 0.003 Å
• α: 90°
• β: 101.309 ± 0.002°
• γ: 90°
• Cell volume: 4174.5 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0273
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No