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Information card for entry 4123181
Preview
| Coordinates | 4123181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H12 B2 N2 |
|---|---|
| Calculated formula | C2 H12 B2 N2 |
| SMILES | [NH2]1[BH2]C[NH2][BH2]C1 |
| Title of publication | Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen Storage Material. |
| Authors of publication | Chen, Gang; Zakharov, Lev N.; Bowden, Mark E.; Karkamkar, Abhijeet J.; Whittemore, Sean M.; Garner, 3rd, Edward B; Mikulas, Tanya C.; Dixon, David A.; Autrey, Tom; Liu, Shih-Yuan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 1 |
| Pages of publication | 134 - 137 |
| a | 4.5761 ± 0.0006 Å |
| b | 6.8112 ± 0.0009 Å |
| c | 8.7189 ± 0.0011 Å |
| α | 90° |
| β | 91.261 ± 0.003° |
| γ | 90° |
| Cell volume | 271.69 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.0348 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123181.cif |
| 179033 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/31. |
4123181.cif |
| 130662 | 2015-02-04 | cif/ Updating files of 4123178, 4123179, 4123180, 4123181 Original log message: Adding full bibliography for 4123178--4123181.cif. |
4123181.cif |
| 129169 | 2014-12-30 | cif/ Adding structures of 4123181 via cif-deposit CGI script. |
4123181.cif |
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Users of the data should acknowledge the original authors of the
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