Information card for entry 7024205

Structure parameters

• Formula: C78 H60 N8 O6 P4 Si
• Calculated formula: C78 H60 N8 O6 P4 Si
• SMILES: c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Si](N=C=O)(N=C=O)(N=C=O)(N=C=O)(N=C=O)N=C=O.c1(ccccc1)P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A new hexakis(isocyanato)silicate(IV) and the first neutral Lewis-base adducts of silicon tetraisocyanate.
• Authors of publication: Portius, Peter; Davis, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 2
• Pages of publication: 527 - 532
• a: 11.6037 ± 0.0005 Å
• b: 12.9974 ± 0.0005 Å
• c: 13.4729 ± 0.0006 Å
• α: 63.885 ± 0.002°
• β: 70.577 ± 0.002°
• γ: 75.503 ± 0.002°
• Cell volume: 1707.67 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1046
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No