Information card for entry 4076504

Structure parameters

• Formula: C30 H51 B2 F4 N6 O Os P
• Calculated formula: C30 H51 B2 F4 N6 O Os P
• SMILES: [Os]123([P](C(C)C)(C(C)C)C(C)C)([n]4n([BH](n5[n]1ccc5)n1[n]2ccc1)ccc4)([O]=C(C)C)[CH2]=[C]3=CC1CCCCC1.[B](F)(F)(F)[F-]
• Title of publication: Anti-Markovnikov 1,3-CH Addition of Allenes to Allenes: A Straightforward Method To Prepare Osmium‒Dienylcarbene Complexes
• Authors of publication: Castro-Rodrigo, Ruth; Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 1991
• a: 12.7365 ± 0.0017 Å
• b: 13.2256 ± 0.0017 Å
• c: 20.124 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3389.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0627
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No