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Information card for entry 1531315
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Coordinates | 1531315.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | ScCOEthylene |
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Formula | C50 H71 B N3 O2 Sc Si |
Calculated formula | C50 H71 B N3 O2 Sc Si |
SMILES | [Sc]12345([O]6CCCC6)(OC6(CC6)B6N(C=CN6c6c(cccc6C(C)C)C(C)C)c6c(C(C)C)cccc6C(C)C)N([Si]([c]61[c]2([c]3([c]4([c]56C)C)C)C)(C)C)c1ccccc1 |
Title of publication | Isolation, structure and reactivity of a scandium boryl oxycarbene complex |
Authors of publication | Wang, Baoli; Kang, Xiaohui; Nishiura, Masayoshi; Luo, Yi; Hou, Zhaomin |
Journal of publication | Chem. Sci. |
Year of publication | 2015 |
a | 12.8438 ± 0.0017 Å |
b | 20.755 ± 0.003 Å |
c | 18.74 ± 0.003 Å |
α | 90° |
β | 108.462 ± 0.006° |
γ | 90° |
Cell volume | 4738.5 ± 1.2 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0676 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1063 |
Weighted residual factors for all reflections included in the refinement | 0.1138 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1531315.html
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