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Information card for entry 7118165
Preview
Coordinates | 7118165.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | PCBM-Sc3N@D5h-C80 CS2 solvate |
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Formula | C93 H14 N O2 S2 Sc3 |
Calculated formula | C93 H14 N O2 S2 Sc3 |
SMILES | [Sc]N([Sc])[Sc].c12c3c4c5c6c7c8c5c5c9c%10c8c8c%11c7c7c(c16)c1c6c2c2c3c3c%12c4c5c4c5c9c9c%10c%10c8c8c%11c%11c7c1c1c7c%11c%11c8c8c%10c%10c9c9c(c%13c(c%124)c4c3c3c2c2c6c1c1c7c6c%11c8c7c%10c9c8c%13c4c4c3c2c1c1c4c8c7c61)C5(CCCC(=O)OC)c1ccccc1.C(=S)=S |
Title of publication | Reactivity differences of Sc3N at C2n (2n = 68 and 80). Synthesis of the first methanofullerene derivatives of Sc3N at D5h-C80 |
Authors of publication | Maira R. Ceron; Marta Izquierdo; Nuria Alegret; Juan A. Valdez; Antonio Rodriguez-Fortea; Marilyn M. Olmstead; Alan L. Balch; Josep M. Poblet; Luis Echegoyen |
Journal of publication | Chem.Commun. |
Year of publication | 2016 |
Journal volume | 52 |
Pages of publication | 64 |
a | 19.9441 ± 0.0006 Å |
b | 15.7417 ± 0.0006 Å |
c | 14.9924 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4706.9 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.1723 |
Residual factor for significantly intense reflections | 0.1649 |
Weighted residual factors for significantly intense reflections | 0.3903 |
Weighted residual factors for all reflections included in the refinement | 0.4 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.92 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
171604 (current) | 2015-12-18 | cif/ Adding structures of 7118165 via cif-deposit CGI script. |
7118165.cif |
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