Information card for entry 4112529

Structure parameters

• Formula: C18 H22 F2 N4 O2 Si
• Calculated formula: C18 H22 F2 N4 O2 Si
• SMILES: C[N]1([Si]2(F)(F)([N](C)(C)N=C(c3ccccc3)O2)OC(=N1)c1ccccc1)C
• Title of publication: Si-E (E = N, O, F) Bonding in a Hexacoordinated Silicon Complex: New Facts from Experimental and Theoretical Charge Density Studies
• Authors of publication: Nikolaus Kocher; Julian Henn; Boris Gostevskii; Daniel Kost; Inna Kalikhman; Bernd Engels; Dietmar Stalke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5563 - 5568
• a: 19.8444 ± 0.0007 Å
• b: 8.5365 ± 0.0003 Å
• c: 12.0682 ± 0.0004 Å
• α: 90°
• β: 113.731 ± 0.001°
• γ: 90°
• Cell volume: 1871.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No