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Information card for entry 4001821
Preview
| Coordinates | 4001821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H48 B10 N4 O12 |
|---|---|
| Calculated formula | C30 H48 B10 N4 O12 |
| SMILES | [BH]1234[C]567(c8cc(cc(c8)C(=O)O)C(=O)O)[BH]891[BH]1%105[BH]5%11%12[BH]%13%14%15[BH]%162([BH]238[BH]9%10%11[C]%12%15%162c2cc(cc(c2)C(=O)O)C(=O)O)[BH]47%14[BH]615%13.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C |
| Title of publication | Carborane-Based Metal‒Organic Framework with High Methane and Hydrogen Storage Capacities |
| Authors of publication | Kennedy, Robert D.; Krungleviciute, Vaiva; Clingerman, Daniel J.; Mondloch, Joseph E.; Peng, Yang; Wilmer, Christopher E.; Sarjeant, Amy A.; Snurr, Randall Q.; Hupp, Joseph T.; Yildirim, Taner; Farha, Omar K.; Mirkin, Chad A. |
| Journal of publication | Chemistry of Materials |
| Year of publication | 2013 |
| Journal volume | 25 |
| Journal issue | 17 |
| Pages of publication | 3539 |
| a | 7.1634 ± 0.0005 Å |
| b | 7.3956 ± 0.0005 Å |
| c | 19.2069 ± 0.0012 Å |
| α | 93.698 ± 0.004° |
| β | 90.474 ± 0.004° |
| γ | 105.266 ± 0.004° |
| Cell volume | 979.25 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.03 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0982 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4001821.cif |
| 89027 | 2013-10-09 | cif/ Adding structures of 4001821, 4001822, 4001823 via cif-deposit CGI script. |
4001821.cif |
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Users of the data should acknowledge the original authors of the
structural data.