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Information card for entry 4103909
Preview
| Coordinates | 4103909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C H8 B N |
|---|---|
| Calculated formula | C H8 B N |
| SMILES | C[NH2][BH3] |
| Title of publication | Structures and Aggregation of the Methylamine-Borane Molecules, MenH3-nN.BH3 (n= 1-3), Studied by X-ray Diffraction, Gas-Phase Electron Diffraction, and Quantum Chemical Calculations |
| Authors of publication | Simon Aldridge; Anthony J. Downs; Christina Y. Tang; Simon Parsons; Michael C. Clarke; Russell D. L. Johnstone; Heather E. Robertson; David W. H. Rankin; Derek A. Wann |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 2231 - 2243 |
| a | 11.135 ± 0.0008 Å |
| b | 6.5575 ± 0.0004 Å |
| c | 4.9194 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 359.2 ± 0.04 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections | 0.1054 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103909.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4103909.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103909.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103909.cif |
| 28386 | 2011-10-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4103909 via cif-deposit CGI script. |
4103909.cif |
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Users of the data should acknowledge the original authors of the
structural data.