Information card for entry 1549388

Structure parameters

• Common name: 2
• Chemical name: 2
• Formula: C113 H184 O6 Si8 Ti4
• Calculated formula: C113 H184 O6 Si8 Ti4
• SMILES: [Ti]123456789%10%11%12[Ti]%13%14%15%16%17%18%19%20%21([C]2(C2=C(OC%22O[Ti]%23%24%25%26%27%28%29%30%31%32%33[Ti]%34%35%36%37%38%39%40%41%42([O]=[C]%27%36C=%22C2=O)([c]2%22%30[cH]%31[cH]%23[c]%28([Si](C(C)C)(C(C)C)C(C)C)[c]2%26%37[cH]%39[cH]%41[c]%34%22[Si](C(C)C)(C(C)C)C(C)C)[c]2%22%32[cH]%25[cH]%24[c]%29([Si](C(C)C)(C(C)C)C(C)C)[c]2%38%33[cH]%40[cH]%42[c]%35%22[Si](C(C)C)(C(C)C)C(C)C)C%13=C=O)=[O]1)([c]1([cH]%14[cH]%16[c]23%19[c]51%20[cH]7[cH]9[c]2%11[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)[c]1([Si](C(C)C)(C(C)C)C(C)C)[cH]%15[cH]%17[c]24%21[c]16%18[cH]8[cH]%10[c]2%12[Si](C(C)C)(C(C)C)C(C)C
• 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: 14.5653 ± 0.0002 Å
• b: 25.3532 ± 0.0005 Å
• c: 31.1528 ± 0.0004 Å
• α: 90°
• β: 91.249 ± 0.001°
• γ: 90°
• Cell volume: 11501.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.1441
• Residual factor for significantly intense reflections: 0.1285
• Weighted residual factors for significantly intense reflections: 0.3566
• Weighted residual factors for all reflections included in the refinement: 0.3833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No