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Information card for entry 4123178
Preview
| Coordinates | 4123178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C4 H16 B4 N4 |
|---|---|
| Calculated formula | C4 H16 B4 N4 |
| SMILES | [NH]12[BH]3[NH]4[BH]1C[NH]1[BH]([NH]([BH]1C4)C3)C2 |
| 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 | 6.5597 ± 0.0008 Å |
| b | 11.5373 ± 0.0015 Å |
| c | 12.7944 ± 0.0016 Å |
| α | 115.698 ± 0.002° |
| β | 94.737 ± 0.003° |
| γ | 90.161 ± 0.003° |
| Cell volume | 868.74 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0472 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1137 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
4123178.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. |
4123178.cif |
| 130662 | 2015-02-04 | cif/ Updating files of 4123178, 4123179, 4123180, 4123181 Original log message: Adding full bibliography for 4123178--4123181.cif. |
4123178.cif |
| 129166 | 2014-12-30 | cif/ Adding structures of 4123178 via cif-deposit CGI script. |
4123178.cif |
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Users of the data should acknowledge the original authors of the
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