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Information card for entry 1549388
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Coordinates | 1549388.cif |
---|---|
Original paper (by DOI) | HTML |
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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1549388.html
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