Information card for entry 4065078

Structure parameters

• Formula: C55 H76 Cs N2 O5 P2
• Calculated formula: C53 H71 Cs N2 O4 P2
• SMILES: [Cs]123([O](C)CC[O]1C)([O](C)CC[O]2C)[N](=P(C=P(N3C12CC3CC(C1)CC(C2)C3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(C2)CC(C1)C3
• Title of publication: Group 1 Bis(iminophosphorano)methanides, Part 1:N-Alkyl and Silyl Derivatives of the Sterically Demanding Methanes H2C(PPh2NR)2(R = Adamantyl and Trimethylsilyl)
• Authors of publication: Wooles, Ashley J.; Gregson, Matthew; Cooper, Oliver J.; Middleton-Gear, Amy; Mills, David P.; Lewis, William; Blake, Alexander J.; Liddle, Stephen T.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 20
• Pages of publication: 5314
• a: 20.2678 ± 0.0017 Å
• b: 13.4245 ± 0.0014 Å
• c: 19.364 ± 0.0011 Å
• α: 90°
• β: 103.809 ± 0.007°
• γ: 90°
• Cell volume: 5116.4 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.163
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No