Information card for entry 1549389

Structure parameters

• Common name: 3
• Chemical name: 3
• Formula: C55 H92 O2 Si4 Ti2
• Calculated formula: C54.968 H91.904 O2 Si4 Ti2
• Title of publication: Trimerisation of carbon suboxide at a di-titanium centre to form a pyrone ring system.
• Authors of publication: Tsoureas, Nikolaos; Green, Jennifer C.; Cloke, F Geoffrey N; Puschmann, Horst; Roe, S. Mark; Tizzard, Graham
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 22
• Pages of publication: 5008 - 5014
• a: 12.9536 ± 0.0005 Å
• b: 22.7968 ± 0.0009 Å
• c: 18.9201 ± 0.0008 Å
• α: 90°
• β: 92.537 ± 0.004°
• γ: 90°
• Cell volume: 5581.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.214
• Weighted residual factors for all reflections included in the refinement: 0.2501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No