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Information card for entry 1518106
Preview
Coordinates | 1518106.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H20 N6 O2 S3 |
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Calculated formula | C34 H20 N6 O2 S3 |
SMILES | s1nc2cc3C4c5c(C(c3cc2n1)c1c4c(c2nsnc2c1c1ccc(cc1)OC)c1ccc(cc1)OC)cc1c(c5)nsn1 |
Title of publication | Selective Even-Numbered Bromination of Triptycene Tris(thiadiazoles). |
Authors of publication | Kohl, Bernd; Over, Lena Charlotte; Lohr, Thorsten; Vasylyeva, Mariya; Rominger, Frank; Mastalerz, Michael |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 21 |
Pages of publication | 5596 - 5599 |
a | 16.177 ± 0.003 Å |
b | 10.0848 ± 0.0017 Å |
c | 17.552 ± 0.003 Å |
α | 90° |
β | 96.892 ± 0.005° |
γ | 90° |
Cell volume | 2842.8 ± 0.9 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0959 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1143 |
Weighted residual factors for all reflections included in the refinement | 0.1392 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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. |
1518106.cif |
127253 | 2014-11-12 | cif/ Updating files of 1518105, 1518106, 1518107, 1518108 Original log message: Adding full bibliography for 1518105--1518108.cif. |
1518106.cif |
125789 | 2014-10-23 | cif/ Adding structures of 1518105, 1518106, 1518107, 1518108 via cif-deposit CGI script. |
1518106.cif |
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Users of the data should acknowledge the original authors of the
structural data.