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Information card for entry 4502157
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Coordinates | 4502157.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | TNT : anthracene |
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Chemical name | 2,4,6-trinitrotoluene : anthracene |
Formula | C21 H15 N3 O6 |
Calculated formula | C21 H15 N3 O6 |
SMILES | O=N(=O)c1c(C)c(N(=O)=O)cc(N(=O)=O)c1.c1c2ccccc2cc2ccccc12 |
Title of publication | Cocrystal Engineering of a Prototype Energetic Material: Supramolecular Chemistry of 2,4,6-Trinitrotoluene |
Authors of publication | Landenberger, Kira B.; Matzger, Adam J. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2010 |
Journal volume | 10 |
Journal issue | 12 |
Pages of publication | 5341 |
a | 14.005 ± 0.0003 Å |
b | 6.72457 ± 0.00016 Å |
c | 19.4127 ± 0.0005 Å |
α | 90° |
β | 103.538 ± 0.002° |
γ | 90° |
Cell volume | 1777.44 ± 0.07 Å3 |
Cell temperature | 95 ± 2 K |
Ambient diffraction temperature | 95 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0768 |
Residual factor for significantly intense reflections | 0.0455 |
Weighted residual factors for significantly intense reflections | 0.1114 |
Weighted residual factors for all reflections included in the refinement | 0.1477 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179552 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/21. |
4502157.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502157.cif |
36273 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502155, 4502156, 4502157, 4502158, 4502159, 4502160, 4502161, 4502162, 4502163, 4502164, 4502165, 4502166, 4502167, 4502168, 4502169, 4502170, 4502171 via cif-deposit CGI script. |
4502157.cif |
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Users of the data should acknowledge the original authors of the
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