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Information card for entry 7113531
Preview
Coordinates | 7113531.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C38 H36 N2 O14 S2 |
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Calculated formula | C38 H32 N2 O14 S2 |
SMILES | c1(cc2c(cc1)C(=O)c1cc(ccc1C2=O)S(=O)(=O)[O-])S(=O)(=O)[O-].c1cc(c2cc[n+](cc2)C)cc[n+]1C.Oc1ccc(O)cc1.O.Oc1ccc(O)cc1.O |
Title of publication | Unique crystal structures of donor‒acceptor complexes: crossed arrangement of two charge-transfer columns |
Authors of publication | Kidowaki, Masatoshi; Tamaoki, Nobuyuki |
Journal of publication | Chemical Communications |
Year of publication | 2003 |
Journal issue | 2 |
Pages of publication | 290 |
a | 7.129 ± 0.004 Å |
b | 8.636 ± 0.005 Å |
c | 15.185 ± 0.008 Å |
α | 96.15 ± 0.02° |
β | 102.4 ± 0.02° |
γ | 98.27 ± 0.01° |
Cell volume | 894.3 ± 0.9 Å3 |
Cell temperature | 296.2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0616 |
Residual factor for significantly intense reflections | 0.0524 |
Weighted residual factors for significantly intense reflections | 0.1637 |
Weighted residual factors for all reflections included in the refinement | 0.1694 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.345 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
209423 (current) | 2018-08-07 | cif/7/ Adding quotes around the values of the _atom_type_scat_source data item in entries 7103916, 7103917, 7103918, 7113529, 7113530, 7113531. |
7113531.cif |
176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7113531.cif |
115114 | 2014-06-02 | cif/ Adding structures of 7113529, 7113530, 7113531 via cif-deposit CGI script. |
7113531.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.