Information card for entry 7020775

Structure parameters

• Formula: C39 H65 Cl2 O P
• Calculated formula: C39 H65 Cl2 O P
• SMILES: ClCCl.P(=O)(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)CC
• Title of publication: Synthetic and computational study of geminally bis(supermesityl) substituted phosphorus compounds.
• Authors of publication: Fleming, Conor G. E.; Slawin, Alexandra M. Z.; Athukorala Arachchige, Kasun S.; Randall, Rebecca; Bühl, Michael; Kilian, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1437 - 1450
• a: 20.653 ± 0.004 Å
• b: 11.1027 ± 0.0018 Å
• c: 17.718 ± 0.003 Å
• α: 90°
• β: 111.573 ± 0.004°
• γ: 90°
• Cell volume: 3778.2 ± 1.2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No