Information card for entry 4073039

Structure parameters

• Common name: C(Ph2P=N-(2,6-iPr-C6H3))Ca + 2 Cy-N=C=O
• Formula: C130 H160 Ca2 N8 O5 P4
• Calculated formula: C130 H160 Ca2 N8 O5 P4
• SMILES: C1(C2N(C3CCCCC3)C3[O]4[Ca]5([N](C6CCCCC6)=C6N(C7C(P(c8ccccc8)(c8ccccc8)=Nc8c(cccc8C(C)C)C(C)C)=P(c8ccccc8)(c8ccccc8)N(c8c(cccc8C(C)C)C(C)C)[Ca]4([N]=3C3CCCCC3)([O]=7)[O]56)C3CCCCC3)(N(c3c(cccc3C(C)C)C(C)C)P=1(c1ccccc1)c1ccccc1)([O]=2)[O]1CCCC1)P(c1ccccc1)(c1ccccc1)=Nc1c(cccc1C(C)C)C(C)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: 33.0555 ± 0.0009 Å
• b: 18.36 ± 0.0005 Å
• c: 22.3436 ± 0.0006 Å
• α: 90°
• β: 101.466 ± 0.002°
• γ: 90°
• Cell volume: 13289.7 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No