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Information card for entry 1506033
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Coordinates | 1506033.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | hexyl bromo calixarene, dichloromethane |
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Formula | C53 H62 Br4 Cl2 O8 |
Calculated formula | C53 H62 Br4 Cl2 O8 |
SMILES | ClCCl.c1(Br)c2OCOc3c(Br)c4OCOc5c(Br)c6OCOc7c(Br)c8OCOc1c1cc2C(c3cc4C(c5cc6C(c7cc8C1CCCCC)CCCCC)CCCCC)CCCCC |
Title of publication | C-pentyltetra(3-pyridyl)cavitand: a versatile building block for the directed assembly of hydrogen-bonded heterodimeric capsules. |
Authors of publication | Aakeröy, Christer B; Schultheiss, Nate; Desper, John |
Journal of publication | Organic letters |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 12 |
Pages of publication | 2607 - 2610 |
a | 10.4432 ± 0.0015 Å |
b | 15.049 ± 0.002 Å |
c | 16.32 ± 0.002 Å |
α | 90° |
β | 97.977 ± 0.003° |
γ | 90° |
Cell volume | 2540 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1046 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.0596 |
Weighted residual factors for all reflections included in the refinement | 0.0674 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.735 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1506033.html
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