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Information card for entry 1502699
Preview
Coordinates | 1502699.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H13 N3 S |
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Calculated formula | C16 H13 N3 S |
SMILES | s1nc2cccc(c2n1)C#Cc1ccc(N(C)C)cc1 |
Title of publication | Synthesis and Tuning Optical Nonlinear Properties of Molecular Crystals of Benzothiadiazole |
Authors of publication | Chen, Songhua; Li, Yongjun; Yang, Wenlong; Chen, Nan; Liu, Huibiao; Li, Yuliang |
Journal of publication | The Journal of Physical Chemistry C |
Year of publication | 2010 |
Journal volume | 114 |
Journal issue | 35 |
Pages of publication | 15109 |
a | 9.245 ± 0.002 Å |
b | 7.1205 ± 0.0016 Å |
c | 20.631 ± 0.005 Å |
α | 90° |
β | 98.268 ± 0.003° |
γ | 90° |
Cell volume | 1344 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.073 |
Residual factor for significantly intense reflections | 0.0662 |
Weighted residual factors for significantly intense reflections | 0.1165 |
Weighted residual factors for all reflections included in the refinement | 0.1195 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.235 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502699.cif |
114405 | 2014-05-24 | cif/ Updating files of 1502696, 1502697, 1502698, 1502699 Original log message: Adding full bibliography for 1502696--1502699.cif. |
1502699.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502699.cif |
36652 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502699 via cif-deposit CGI script. |
1502699.cif |
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Users of the data should acknowledge the original authors of the
structural data.