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Information card for entry 4505779
Preview
Coordinates | 4505779.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C59 H71 N4 O12.5 |
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Calculated formula | C59 H68 N4 O12.5 |
Title of publication | Structural Variation and Supramolecular Isomerism in theC-Methylcalix[4]resorcinarene/Bipyridine System |
Authors of publication | Ma, Bao-Qing; Zhang, Yuegang; Coppens, Philip |
Journal of publication | Crystal Growth & Design |
Year of publication | 2002 |
Journal volume | 2 |
Journal issue | 1 |
Pages of publication | 7 - 13 |
a | 30.608 ± 0.003 Å |
b | 16.8606 ± 0.0016 Å |
c | 22.005 ± 0.002 Å |
α | 90° |
β | 105.517 ± 0.002° |
γ | 90° |
Cell volume | 10942.2 ± 1.8 Å3 |
Cell temperature | 90 ± 1 K |
Ambient diffraction temperature | 90 ± 1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.098 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.173 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.935 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505779.cif |
132556 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removing '===END.*" strings that were accidentally "glued" to the '_refine_diff_density_rms' tags value from 18 CIFs in range 4. |
4505779.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505779.cif |
53914 | 2012-04-20 | cif/ Adding structures of 4505775, 4505776, 4505777, 4505778, 4505779 via cif-deposit CGI script. |
4505779.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.