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Information card for entry 2100672
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Coordinates | 2100672.cif |
---|---|
Original IUCr paper | HTML |
Common name | ethylenediamine |
---|---|
Chemical name | 1,2-diaminoethane phase II |
Formula | C2 H8 N2 |
Calculated formula | C2 H8 N2 |
SMILES | NCCN |
Title of publication | Competing hydrogen-bonding patterns and phase transitions of 1,2-diaminoethane at varied temperature and pressure |
Authors of publication | Budzianowski, Armand; Olejniczak, Anna; Katrusiak, Andrzej |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2006 |
Journal volume | 62 |
Journal issue | 6 |
Pages of publication | 1078 - 1089 |
a | 5.031 ± 0.01 Å |
b | 5.132 ± 0.003 Å |
c | 7.167 ± 0.005 Å |
α | 90° |
β | 110.6 ± 0.12° |
γ | 90° |
Cell volume | 173.2 ± 0.4 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0886 |
Residual factor for significantly intense reflections | 0.0737 |
Weighted residual factors for significantly intense reflections | 0.2315 |
Weighted residual factors for all reflections included in the refinement | 0.2533 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.215 |
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/2100672.html
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Users of the data should acknowledge the original authors of the
structural data.