Information card for entry 4073037

Structure parameters

• Common name: C(Ph2P=N-(2,6-iPr-C6H3))Ca.THF2
• Formula: C57 H70 Ca N2 O2 P2
• Calculated formula: C57 H70 Ca N2 O2 P2
• Title of publication: Isolation of an Intermediate in the Catalytic Trimerization of Isocyanates by a Monomeric Calcium Carbene with Chelating Iminophosphorane Substituents
• Authors of publication: Orzechowski, Lars; Harder, Sjoerd
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2144
• a: 11.2645 ± 0.0002 Å
• b: 24.1967 ± 0.0006 Å
• c: 19.074 ± 0.0004 Å
• α: 90°
• β: 103.787 ± 0.001°
• γ: 90°
• Cell volume: 5049.09 ± 0.19 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No