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Information card for entry 2236547
Preview
Coordinates | 2236547.cif |
---|---|
Structure factors | 2236547.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2,2,2-Trichloro-<i>N</i>-(3-nitrophenyl)acetamide |
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Formula | C8 H5 Cl3 N2 O3 |
Calculated formula | C8 H5 Cl3 N2 O3 |
SMILES | C(C(=O)Nc1cccc(c1)N(=O)=O)(Cl)(Cl)Cl |
Title of publication | 2,2,2-Trichloro-<i>N</i>-(3-nitrophenyl)acetamide |
Authors of publication | Prabhu, A. N.; Upadhyaya, V.; Girisha, K. S.; Naveena, C. S.; Guru Row, T. N. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 10 |
Pages of publication | o2832 |
a | 11.5164 ± 0.0008 Å |
b | 10.1427 ± 0.0005 Å |
c | 19.9054 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2325.1 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0754 |
Residual factor for significantly intense reflections | 0.0491 |
Weighted residual factors for significantly intense reflections | 0.1321 |
Weighted residual factors for all reflections included in the refinement | 0.1443 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
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. |
2236547.cif 2236547.hkl |
181287 | 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 2/23/65. |
2236547.cif 2236547.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. |
2236547.cif 2236547.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236547.cif 2236547.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. | 2236547.cif 2236547.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236547.cif 2236547.hkl |
70125 | 2012-12-21 | cif/ Adding structures of 2236547 via cif-deposit CGI script. |
2236547.cif |
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Users of the data should acknowledge the original authors of the
structural data.