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Information card for entry 4110083
Preview
| Coordinates | 4110083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H12 B10 O4 |
|---|---|
| Calculated formula | C4 H12 B10 O4 |
| SMILES | [BH]1234[BH]567[BH]89%10[BH]%11%12%13[BH]%14%15%16[BH]%171([BH]1%183[BH]258[C]%10%13%18([BH]%12%15%171)C(=O)O)[C]47%16([BH]69%11%14)C(=O)O |
| Title of publication | Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials |
| Authors of publication | Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 12680 - 12681 |
| a | 6.6388 ± 0.001 Å |
| b | 7.1089 ± 0.0011 Å |
| c | 7.1799 ± 0.0011 Å |
| α | 78.937 ± 0.002° |
| β | 74.844 ± 0.002° |
| γ | 62.838 ± 0.002° |
| Cell volume | 289.96 ± 0.08 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0581 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1398 |
| Weighted residual factors for all reflections included in the refinement | 0.1479 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178871 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00. |
4110083.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110083.cif |
| 59221 | 2012-06-05 | cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters. |
4110083.cif |
| 59116 | 2012-06-03 | smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif |
4110083.cif |
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Users of the data should acknowledge the original authors of the
structural data.