Information card for entry 4309842

Structure parameters

• Formula: C38 H58 F6 N2 O6 P2 S2
• Calculated formula: C38 H58 F6 N2 O6 P2 S2
• SMILES: O=S(=O)(OP1N(c2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)P(N1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)OS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Dissociation of 2,4-Bis(2,4,6-tri-tert-butylphenyl)-cyclo-1,3-dipnicta-2,4-diazanes (pnict = P, As, Sb) Imposed by Substituent Steric Strain: A Cyclobutane/Olefin Analogy
• Authors of publication: Neil Burford; T. Stanley Cameron; Charles L. B. Macdonald; Katherine N. Robertson; Robert Schurko; Denise Walsh; Robert McDonald; Roderick E. Wasylishen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8058 - 8064
• a: 11.368 ± 0.002 Å
• b: 16.429 ± 0.003 Å
• c: 12.013 ± 0.002 Å
• α: 90°
• β: 90.59 ± 0.03°
• γ: 90°
• Cell volume: 2243.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1389
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.448
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No