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Information card for entry 4313559
Preview
| Coordinates | 4313559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | tetrakis(imidazolyl)borate conjugate acid |
|---|---|
| Formula | C12 H13 B N8 |
| Calculated formula | C12 H13 B N8 |
| SMILES | n1cn(cc1)[B](n1cncc1)([n]1c[nH]cc1)n1ccnc1 |
| Title of publication | Tetrakis(imidazolyl)borate-Based Coordination Polymers: Group II Network Solids, M[B(Im)4]2(H2O)2 (M = Mg, Ca, Sr) |
| Authors of publication | Barton H. Hamilton; Kathryn A. Kelly; Wilhelm Malasi; Christopher J. Ziegler |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3067 - 3073 |
| a | 7.101 ± 0.002 Å |
| b | 9.989 ± 0.003 Å |
| c | 9.209 ± 0.003 Å |
| α | 90° |
| β | 93.932 ± 0.006° |
| γ | 90° |
| Cell volume | 651.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1502 |
| Weighted residual factors for all reflections included in the refinement | 0.1522 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313559.cif |
| 258736 | 2020-11-05 | cif/4 Fixing wrong Z values and formulae |
4313559.cif |
| 179196 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35. |
4313559.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313559.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313559.cif |
| 6628 | 2011-01-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4313559 via cif-deposit CGI script. |
4313559.cif |
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