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Information card for entry 7228380
Preview
Coordinates | 7228380.cif |
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Original paper (by DOI) | HTML |
Common name | 1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) triindoline-2,3-dione |
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Chemical name | 1,1',1''-(2,4,6-triethylbenzene-1,3,5-triyl)tris(methylene) tris(5-methoxyindoline-2,3-dione |
Formula | C44 H42 N4 O9 |
Calculated formula | C44 H42 N4 O9 |
SMILES | O=C1N(Cc2c(c(c(c(c2CC)CN2C(=O)C(=O)c3cc(OC)ccc23)CC)CN2C(=O)C(=O)c3cc(OC)ccc23)CC)c2c(C1=O)cc(OC)cc2.C(#N)C |
Title of publication | Conformations of benzene-based tripodal isatin-bearing compounds in the crystalline state |
Authors of publication | Mazik, Monika; Schulze, Mathias M.; Schwarzer, Anke |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 14.4301 ± 0.0004 Å |
b | 13.512 ± 0.0005 Å |
c | 19.5432 ± 0.0007 Å |
α | 90° |
β | 99.6261 ± 0.0019° |
γ | 90° |
Cell volume | 3756.9 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0771 |
Residual factor for significantly intense reflections | 0.0589 |
Weighted residual factors for significantly intense reflections | 0.1594 |
Weighted residual factors for all reflections included in the refinement | 0.1693 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7228380.html
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Users of the data should acknowledge the original authors of the
structural data.