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Information card for entry 2227572
Preview
Coordinates | 2227572.cif |
---|---|
Structure factors | 2227572.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 5-Chloroindoline-2,3-dione |
---|---|
Formula | C8 H4 Cl N O2 |
Calculated formula | C8 H4 Cl N O2 |
SMILES | Clc1cc2C(=O)C(=O)Nc2cc1 |
Title of publication | 5-Chloroindoline-2,3-dione |
Authors of publication | Wei, Wen-Bin; Tian, Shuo; Zhou, Hao; Sun, Jie; Wang, Hai-Bo |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 11 |
Pages of publication | o3024 |
a | 24.706 ± 0.005 Å |
b | 5.689 ± 0.0011 Å |
c | 5.209 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 732.1 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0516 |
Residual factor for significantly intense reflections | 0.0374 |
Weighted residual factors for significantly intense reflections | 0.0942 |
Weighted residual factors for all reflections included in the refinement | 0.1015 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227572.cif 2227572.hkl |
181196 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/75. |
2227572.cif 2227572.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227572.cif 2227572.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227572.cif 2227572.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. | 2227572.cif 2227572.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227572.cif 2227572.hkl |
5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227572.cif 2227572.hkl |
4609 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227572 via cif-deposit CGI script. |
2227572.cif |
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Users of the data should acknowledge the original authors of the
structural data.