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Information card for entry 4109120
Preview
Coordinates | 4109120.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H10 Br4 N2 |
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Calculated formula | C15 H10 Br4 N2 |
SMILES | Brc1c(C(=N#N)c2c(Br)cc(C)cc2Br)c(Br)cc(C)c1 |
Title of publication | Structure Determination of Triplet Diphenylcarbenes by in Situ X-ray Crystallographic Analysis |
Authors of publication | Masaki Kawano; Katsuyuki Hirai; Hideo Tomioka; Yuji Ohashi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 2383 - 2391 |
a | 8.3253 ± 0.0003 Å |
b | 8.5901 ± 0.0003 Å |
c | 12.3494 ± 0.0004 Å |
α | 78.629 ± 0.001° |
β | 82.928 ± 0.001° |
γ | 71.105 ± 0.001° |
Cell volume | 817.5 ± 0.05 Å3 |
Cell temperature | 80 ± 2 K |
Ambient diffraction temperature | 80 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0542 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0743 |
Weighted residual factors for all reflections included in the refinement | 0.0783 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
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/4109120.html
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Users of the data should acknowledge the original authors of the
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