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Information card for entry 2232997
Preview
Coordinates | 2232997.cif |
---|---|
Structure factors | 2232997.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 4-Carboxyanilinium chloride |
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Formula | C7 H8 Cl N O2 |
Calculated formula | C7 H8 Cl N O2 |
SMILES | c1(ccc(cc1)[NH3+])C(=O)O.[Cl-] |
Title of publication | 4-Carboxyanilinium chloride |
Authors of publication | Han, Li-Jun; Yang, Shu-Ping; Tao, Xin; Ma, Yuan-Feng |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 12 |
Pages of publication | o3247 |
a | 5.601 ± 0.005 Å |
b | 8.269 ± 0.005 Å |
c | 17.118 ± 0.005 Å |
α | 90° |
β | 96.371 ± 0.005° |
γ | 90° |
Cell volume | 787.9 ± 0.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0573 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1898 |
Weighted residual factors for all reflections included in the refinement | 0.1921 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.255 |
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. |
2232997.cif 2232997.hkl |
181251 | 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 2/23/29. |
2232997.cif 2232997.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. |
2232997.cif 2232997.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232997.cif 2232997.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. | 2232997.cif 2232997.hkl |
31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232997.cif 2232997.hkl |
31890 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232997 via cif-deposit CGI script. |
2232997.cif |
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Users of the data should acknowledge the original authors of the
structural data.