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Information card for entry 1563588
Preview
| Coordinates | 1563588.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Calcium dodecahydro-closo-dodecaborate |
|---|---|
| Formula | B12 Ca H12 |
| Calculated formula | B12 Ca H12 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]12%14[BH]2%12%15[BH]58%11[BH]4712)[BH]369[BH]%10%13%16%17.[Ca+2] |
| Title of publication | Probing the structure, stability and hydrogen storage properties of calcium dodecahydro-closo-dodecaborate |
| Authors of publication | Stavila, Vitalie; Her, Jae-Hyuk; Zhou, Wei; Hwang, Son-Jong; Kim, Chul; Ottley, Leigh Anna M.; Udovic, Terrence J. |
| Journal of publication | Journal of Solid State Chemistry |
| Year of publication | 2010 |
| Journal volume | 183 |
| Journal issue | 5 |
| Pages of publication | 1133 - 1140 |
| a | 7.242 ± 0.0014 Å |
| b | 11.9707 ± 0.0025 Å |
| c | 10.7444 ± 0.0019 Å |
| α | 90° |
| β | 89.815 ± 0.031° |
| γ | 90° |
| Cell volume | 931.4 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor R(I) for significantly intense reflections | 0.02 |
| Goodness-of-fit parameter for all reflections | 1.086 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54059 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266566 (current) | 2021-06-18 | cif/ Adding structures of 1563588, 1563589, 1563590 via cif-deposit CGI script. |
1563588.cif |
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Users of the data should acknowledge the original authors of the
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