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Information card for entry 2233693
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| Coordinates | 2233693.cif |
|---|---|
| Structure factors | 2233693.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate monohydrate |
|---|---|
| Formula | C34 H50 B F5 N2 O3 |
| Calculated formula | C34 H50 B F5 N2 O3 |
| SMILES | Oc1c(cccc1)C[NH2+]C12CC3CC(C1)CC(C3)C2.Oc1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)cccc1.[B](F)(F)(F)[F-].O.[F-] |
| Title of publication | Bis[<i>N</i>-(2-hydroxybenzyl)adamantan-1-aminium] fluoride tetrafluoroborate monohydrate |
| Authors of publication | Wang, Ying-Chun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 2 |
| Pages of publication | o389 |
| a | 9.4546 ± 0.0019 Å |
| b | 12.532 ± 0.003 Å |
| c | 15.394 ± 0.003 Å |
| α | 104.28 ± 0.03° |
| β | 103.2 ± 0.03° |
| γ | 94.54 ± 0.03° |
| Cell volume | 1703.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1495 |
| Residual factor for significantly intense reflections | 0.0738 |
| Weighted residual factors for significantly intense reflections | 0.1882 |
| Weighted residual factors for all reflections included in the refinement | 0.2209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181258 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/36. |
2233693.cif 2233693.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2233693.cif 2233693.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233693.cif 2233693.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2233693.cif 2233693.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233693.cif 2233693.hkl |
| 38507 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2233693 via cif-deposit CGI script. |
2233693.cif |
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Users of the data should acknowledge the original authors of the
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