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Information card for entry 4107573
Preview
Coordinates | 4107573.cif |
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Original paper (by DOI) | HTML |
Formula | C42 H50 B2 N4 |
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Calculated formula | C42 H50 B2 N4 |
SMILES | [BH](=[BH]=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(c2c(cc(cc2C)C)C)C=CN1c1c(cc(cc1C)C)C |
Title of publication | Planar, Twisted, and Trans-Bent: Conformational Flexibility of Neutral Diborenes |
Authors of publication | Yuzhong Wang; Brandon Quillian; Pingrong Wei; Yaoming Xie; Chaitanya S. Wannere; R. Bruce King; Henry F. Schaefer; Paul V. R. Schleyer; Gregory H. Robinson |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 3298 - 3299 |
a | 12.7212 ± 0.0019 Å |
b | 11.4045 ± 0.0017 Å |
c | 14.332 ± 0.002 Å |
α | 90° |
β | 114.377 ± 0.002° |
γ | 90° |
Cell volume | 1893.9 ± 0.5 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 4 |
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 | 0.1136 |
Residual factor for significantly intense reflections | 0.0692 |
Weighted residual factors for significantly intense reflections | 0.1982 |
Weighted residual factors for all reflections included in the refinement | 0.2393 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4107573.html
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Users of the data should acknowledge the original authors of the
structural data.