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Information card for entry 4509646
Preview
Coordinates | 4509646.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H58 N8 O12 S2 |
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Calculated formula | C50 H58 N8 O12 S2 |
SMILES | C(=[NH2+])(N)N.C(=[NH2+])(N)N.c1(ccc(cc1)CCc1ccc(cc1)S(=O)(=O)[O-])S(=O)(=O)[O-].c12c3c(cc4c1oc(=O)c(c4)C(=O)C)CCCN3CCC2.c12c3c(cc4c1oc(=O)c(c4)C(=O)C)CCCN3CCC2 |
Title of publication | Directed Organization of Dye Aggregates in Hydrogen-Bonded Host Frameworks |
Authors of publication | Soegiarto, Airon C.; Ward, Michael D. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2009 |
Journal volume | 9 |
Journal issue | 8 |
Pages of publication | 3803 |
a | 13.5107 ± 0.0005 Å |
b | 30.28 ± 0.0011 Å |
c | 12.6926 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5192.6 ± 0.3 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0974 |
Residual factor for significantly intense reflections | 0.0813 |
Weighted residual factors for significantly intense reflections | 0.2254 |
Weighted residual factors for all reflections included in the refinement | 0.2415 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4509646.html
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Users of the data should acknowledge the original authors of the
structural data.