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Information card for entry 4021733
Preview
Coordinates | 4021733.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H35 Cl3 N4 O8 |
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Calculated formula | C31 H35 Cl3 N4 O8 |
SMILES | COc1ccc(c2c1CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)cc(c(c1)C)C)C(=O)OCC)OC.C(Cl)(Cl)Cl |
Title of publication | Substituent Effects Control the Self-Association of Molecular Clips in the Crystalline State |
Authors of publication | Zhi-Guo Wang; Bao-Han Zhou; Yun-Feng Chen; Guo-Dong Yin; Yi-Tao Li; An-Xin Wu; Lyle Isaacs |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2006 |
Journal volume | 71 |
Pages of publication | 4502 - 4508 |
a | 9.6701 ± 0.0012 Å |
b | 13.4476 ± 0.0016 Å |
c | 13.6194 ± 0.0016 Å |
α | 89.008 ± 0.002° |
β | 72.456 ± 0.002° |
γ | 73.091 ± 0.002° |
Cell volume | 1610.9 ± 0.3 Å3 |
Cell temperature | 292 ± 2 K |
Ambient diffraction temperature | 292 ± 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 | 0.0937 |
Residual factor for significantly intense reflections | 0.0609 |
Weighted residual factors for significantly intense reflections | 0.1665 |
Weighted residual factors for all reflections included in the refinement | 0.1982 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
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/4021733.html
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