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Information card for entry 7246278
Preview
Coordinates | 7246278.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H48 Cl4 N4 O8 |
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Calculated formula | C54 H48 Cl4 N4 O8 |
SMILES | C123CC4(CC(C1)CC(C4)C2)CN1C(=O)c2ccc4C(=O)N(CC56CC7(CN8C(=O)c9ccc%10C(=O)N(C3)C(=O)c3ccc(C8=O)c9c%103)CC(C5)CC(C7)C6)C(=O)c3ccc(C1=O)c2c43.C(Cl)Cl.C(Cl)Cl |
Title of publication | Orientation of carbonyl groups in inclusion crystals formed from ketones with aromatic diimide-based macrocycles |
Authors of publication | Tominaga, Masahide; Nanbara, Sakito; Hyodo, Tadashi; Kawahata, Masatoshi; Yamaguchi, Kentaro |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 8 |
Pages of publication | 1295 - 1300 |
a | 15.5518 ± 0.0011 Å |
b | 18.9095 ± 0.0014 Å |
c | 16.7038 ± 0.0012 Å |
α | 90° |
β | 108.49 ± 0.002° |
γ | 90° |
Cell volume | 4658.6 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0355 |
Residual factor for significantly intense reflections | 0.0344 |
Weighted residual factors for significantly intense reflections | 0.0936 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7246278.html
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