Information card for entry 7036246

Structure parameters

• Formula: C18 H28 B2 P2
• Calculated formula: C18 H28 B2 P2
• SMILES: [PH]1(c2ccc3c4c(ccc([P](C(C)C)(C(C)C)[BH2]1)c24)CC3)[BH3]
• Title of publication: Spontaneous dehydrocoupling in peri-substituted phosphine-borane adducts.
• Authors of publication: Taylor, Laurence J.; Surgenor, Brian A.; Wawrzyniak, Piotr; Ray, Matthew J.; Cordes, David B.; Slawin, Alexandra M. Z.; Kilian, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1976 - 1986
• a: 14.0458 ± 0.0016 Å
• b: 18.841 ± 0.002 Å
• c: 14.4671 ± 0.0014 Å
• α: 90°
• β: 100.176 ± 0.003°
• γ: 90°
• Cell volume: 3768.3 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No