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Information card for entry 1505160
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Coordinates | 1505160.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | HS-TDA-HS |
---|---|
Formula | C22 H30 N2 S Se2 |
Calculated formula | C22 H30 N2 S Se2 |
SMILES | c1(c2cc(c[se]2)CCCCCC)nnc(c2cc(c[se]2)CCCCCC)s1 |
Title of publication | Structural and Electronic Effects of 1,3,4-Thiadiazole Units Incorporated into Polythiophene Chains |
Authors of publication | Pang, Hao; Skabara, Peter J.; Crouch, David J.; Duffy, Warren; Heeney, Martin; McCulloch, Iain; Coles, Simon J.; Horton, Peter N.; Hursthouse, Michael B. |
Journal of publication | Macromolecules |
Year of publication | 2007 |
Journal volume | 40 |
Journal issue | 18 |
Pages of publication | 6585 |
a | 38.796 ± 0.003 Å |
b | 12.1462 ± 0.0005 Å |
c | 9.6432 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4544.1 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.1143 |
Residual factor for significantly intense reflections | 0.0513 |
Weighted residual factors for significantly intense reflections | 0.1142 |
Weighted residual factors for all reflections included in the refinement | 0.1537 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.087 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505160.cif |
176729 | 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. |
1505160.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505160.cif |
45382 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505159, 1505160, 1505161, 1505162 via cif-deposit CGI script. |
1505160.cif |
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Users of the data should acknowledge the original authors of the
structural data.