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Information card for entry 2234194
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| Coordinates | 2234194.cif |
|---|---|
| Structure factors | 2234194.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(adamantan-1-aminium) carbonate |
|---|---|
| Formula | C21 H36 N2 O3 |
| Calculated formula | C21 H36 N2 O3 |
| SMILES | C12(CC3CC(C2)CC(C1)C3)[NH3+].C(=O)([O-])[O-].C12(CC3CC(C1)CC(C2)C3)[NH3+] |
| Title of publication | Bis(adamantan-1-aminium) carbonate |
| Authors of publication | Nowakowska, Monika; Gamble, Caryn; Levendis, Demetrius C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 4 |
| Pages of publication | o1159 |
| a | 6.434 ± 0.0006 Å |
| b | 6.434 ± 0.0006 Å |
| c | 25.474 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 913.25 ± 0.14 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0543 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1013 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181263 (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 2/23/41. |
2234194.cif 2234194.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. |
2234194.cif 2234194.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234194.cif 2234194.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. | 2234194.cif 2234194.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234194.cif 2234194.hkl |
| 55458 | 2012-05-05 | cif/ Adding structures of 2234194 via cif-deposit CGI script. |
2234194.cif |
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Users of the data should acknowledge the original authors of the
structural data.