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Information card for entry 7229448
Preview
Coordinates | 7229448.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H26 Br2 N2 O4 |
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Calculated formula | C24 H26 Br2 N2 O4 |
SMILES | BrC1=C(O)C(=O)C(Br)=C([O-])C1=O.[nH+]1c(cc(cc1)C(C)(C)C)c1nccc(c1)C(C)(C)C |
Title of publication | Structures and phase transitions in the neat 4,4'-di-tert-butyl-2,2'-bipyridyl and in its molecular complexes with either brom- or iodanilic acid |
Authors of publication | Rok, Magdalena; Szklarz, Przemyslaw; Moskwa, Marcin; Kijewska, Monika; Baran, Jan; Bator, Grazyna; Medycki, Wojciech; Zamponi, Michaela |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 8.951 ± 0.003 Å |
b | 11.491 ± 0.005 Å |
c | 11.91 ± 0.003 Å |
α | 98.84 ± 0.03° |
β | 104.58 ± 0.06° |
γ | 93.42 ± 0.04° |
Cell volume | 1165.3 ± 0.8 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1129 |
Residual factor for significantly intense reflections | 0.0685 |
Weighted residual factors for significantly intense reflections | 0.1627 |
Weighted residual factors for all reflections included in the refinement | 0.1757 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.913 |
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/7229448.html
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