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Information card for entry 2239198
Preview
Coordinates | 2239198.cif |
---|---|
Structure factors | 2239198.hkl |
Original paper (by DOI) | HTML |
Common name | 1,3,5-Tris(phthalimidomethyl)-2,4,6-tris(bromomethyl)benzene toluene monosolvate |
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Chemical name | 2-{2,4,6-Tris(bromomethyl)-3,5-bis[(1,3-dioxoisoindolin-2-yl)methyl]benzyl}isoindoline-1,3-dione toluene monosolvate |
Formula | C43 H32 Br3 N3 O6 |
Calculated formula | C43 H32 Br3 N3 O6 |
SMILES | Cc1ccccc1.BrCc1c(CN2C(=O)c3c(C2=O)cccc3)c(CBr)c(c(c1CN1C(=O)c2c(C1=O)cccc2)CBr)CN1C(=O)c2c(C1=O)cccc2 |
Title of publication | 2-{2,4,6-Tris(bromomethyl)-3,5-bis[(1,3-dioxoisoindolin-2-yl)methyl]benzyl}isoindoline-1,3-dione toluene monosolvate |
Authors of publication | Koch, Niklas; Seichter, Wilhelm; Mazik, Monika |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 4 |
Pages of publication | o393 - o394 |
a | 9.2879 ± 0.0002 Å |
b | 39.273 ± 0.0011 Å |
c | 10.5592 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3851.61 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0296 |
Residual factor for significantly intense reflections | 0.0258 |
Weighted residual factors for significantly intense reflections | 0.0565 |
Weighted residual factors for all reflections included in the refinement | 0.0574 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2239198.html
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