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Information card for entry 2231357
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| Coordinates | 2231357.cif |
|---|---|
| Structure factors | 2231357.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 1-(2-Ureidoethyl)quinolinium tetraphenylborate |
|---|---|
| Chemical name | 1-[2-(carbamoylamino)ethyl]quinolinium tetraphenylboranuide |
| Formula | C36 H34 B N3 O |
| Calculated formula | C36 H34 B N3 O |
| SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.NC(=O)NCC[n+]1cccc2c1cccc2 |
| Title of publication | 1-(2-Ureidoethyl)quinolinium tetraphenylborate |
| Authors of publication | Dong, Zhi-Yun; Yang, Yu; Gao, Guo-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2031 |
| a | 25.5434 ± 0.0011 Å |
| b | 18.7954 ± 0.0008 Å |
| c | 12.0837 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5801.4 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 41 |
| Hermann-Mauguin space group symbol | A b a 2 |
| Hall space group symbol | A 2 -2ab |
| Residual factor for all reflections | 0.0342 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.065 |
| Weighted residual factors for all reflections included in the refinement | 0.0697 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231357.cif 2231357.hkl |
| 181235 | 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 2/23/13. |
2231357.cif 2231357.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231357.cif 2231357.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231357.cif 2231357.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. | 2231357.cif 2231357.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231357.cif 2231357.hkl |
| 27274 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231357 via cif-deposit CGI script. |
2231357.cif |
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Users of the data should acknowledge the original authors of the
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