Information card for entry 7127533

Structure parameters

• Formula: C38 H51 B Li O P
• Calculated formula: C38 H51 B Li O P
• SMILES: CC(C)[P]1(c2c3c([B]([H]4)(c5c(cc(C)cc5C)C)[c]56[c](C)(cc(C)cc5C)[Li]146[O]1CCCC1)cccc3ccc2)C(C)C
• Title of publication: Synthesis and reactivity of phosphine borohydride compounds.
• Authors of publication: Ayyappan, Ramaraj; Coppel, Yannick; Vendier, Laure; Ghosh, Sundargopal; Sabo-Etienne, Sylviane; Bontemps, Sébastien
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 375 - 378
• a: 17.3854 ± 0.0001 Å
• b: 9.637 Å
• c: 21.4581 ± 0.0001 Å
• α: 90°
• β: 109.675 ± 0.004°
• γ: 90°
• Cell volume: 3385.26 ± 0.09 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2155
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.256
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No