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Information card for entry 4060031
Preview
Coordinates | 4060031.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [ScCl{(2-C5H4N)CH2N{2-O-3,5-C6H2(t-Bu)2}2}(py)] . (C6H6) |
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Formula | C47 H61 Cl N3 O2 Sc |
Calculated formula | C47 H61 Cl N3 O2 Sc |
SMILES | [Sc]123(Cl)([n]4c(C[N]1(Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)cccc4)[n]1ccccc1.c1ccccc1 |
Title of publication | Synthesis, Structures, and Reactions of Titanium, Scandium, and Yttrium Complexes of Diamino-bis(phenolate) Ligands: Monomeric, Dimeric, Neutral, Cationic, and Multiply Bonded Derivatives |
Authors of publication | Catherine L. Boyd; Thierry Toupance; Ben R. Tyrrell; Benjamin D. Ward; Claire R. Wilson; Andrew R. Cowley; Philip Mountford |
Journal of publication | Organometallics |
Year of publication | 2005 |
Journal volume | 24 |
Pages of publication | 309 - 330 |
a | 27.0551 ± 0.0008 Å |
b | 17.845 ± 0.0005 Å |
c | 19.0419 ± 0.0008 Å |
α | 90° |
β | 95.537 ± 0.001° |
γ | 90° |
Cell volume | 9150.5 ± 0.5 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 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 significantly intense reflections | 0.0667 |
Weighted residual factors for all reflections included in the refinement | 0.0882 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0632 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4060031.html
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Users of the data should acknowledge the original authors of the
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