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Information card for entry 4511688
Preview
Coordinates | 4511688.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | C-methylpyrogallol[4]arene with xanthone |
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Formula | C54 H64 O17 |
Calculated formula | C54 H64 O17 |
SMILES | Oc1c(O)c(O)c2cc1C(c1c(O)c(O)c(O)c(c1)C(c1cc(C(c3cc(C2C)c(O)c(O)c3O)C)c(O)c(O)c1O)C)C.O1c2c(C(=O)c3ccccc13)cccc2.OC(C)C.OC(C)C.OC(C)C |
Title of publication | Endo vs Exo Bowl: Complexation of Xanthone by Pyrogallol[4]arenes |
Authors of publication | Pfeiffer, Constance R.; Fowler, Drew A.; Atwood, Jerry L. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 8 |
Pages of publication | 4205 |
a | 14.121 ± 0.006 Å |
b | 12.638 ± 0.005 Å |
c | 27.712 ± 0.012 Å |
α | 90° |
β | 95.022 ± 0.005° |
γ | 90° |
Cell volume | 4927 ± 4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.121 |
Residual factor for significantly intense reflections | 0.0861 |
Weighted residual factors for significantly intense reflections | 0.2357 |
Weighted residual factors for all reflections included in the refinement | 0.2556 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511688.cif |
122818 | 2014-09-06 | cif/ Updating files of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 Original log message: Adding full bibliography for 4511688--4511695.cif. |
4511688.cif |
120786 | 2014-07-26 | cif/ Adding structures of 4511688, 4511689, 4511690, 4511691, 4511692, 4511693, 4511694, 4511695 via cif-deposit CGI script. |
4511688.cif |
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Users of the data should acknowledge the original authors of the
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