Information card for entry 4321713

Structure parameters

• Common name: 99331a
• Formula: C52 H70 Ca I O6 P
• Calculated formula: C52 H70 Ca I O6 P
• Title of publication: The First Noncoordinated Phosphonium Diylide, [Me2P(C13H8)2]-, and Its Ylidic and Cationic Counterparts: Synthesis, Structural Characterization, and Interaction with the Heavy Group 2 Metals
• Authors of publication: Erik D. Brady; Timothy P. Hanusa; Maren Pink; Victor G. Young
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 6028 - 6037
• a: 13.0619 ± 0.0007 Å
• b: 22.6419 ± 0.0013 Å
• c: 17.9082 ± 0.001 Å
• α: 90°
• β: 110.658 ± 0.001°
• γ: 90°
• Cell volume: 4955.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0747
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1152
• Weighted residual factors for significantly intense reflections: 0.1033
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No