Information card for entry 4073038

Structure parameters

• Common name: C(Ph2P=N-(2,6-iPr-C6H3))Ca(THF).O=CPh2
• Formula: C80 H88 Ca N2 O2 P2
• Calculated formula: C80 H88 Ca N2 O2 P2
• SMILES: [Ca]12([N](=P(C2=P(N1c1c(cccc1C(C)C)C(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]=C(c1ccccc1)c1ccccc1.c1ccc(cc1)C.c1cccc(c1)C
• 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: 12.8306 ± 0.0005 Å
• b: 25.8906 ± 0.0009 Å
• c: 22.1311 ± 0.0007 Å
• α: 90°
• β: 93.049 ± 0.002°
• γ: 90°
• Cell volume: 7341.4 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No