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Information card for entry 7104859
Preview
Coordinates | 7104859.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C69 H54 Br6 Fe2 O18 |
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Calculated formula | C69 H54 Br6 Fe2 O18 |
SMILES | [Fe]12345OC(=CC(=[O]1)[C@@H]1OC(C)(C)O[C@H]1C1=[O][Fe]67(OC(=C1)c1ccc(cc1)Br)([O]=C([C@H]1[C@H](C(C=C(O2)c2ccc(cc2)Br)=[O]3)OC(C)(C)O1)C=C(O6)c1ccc(cc1)Br)[O]=C([C@H]1[C@H](C(C=C(O4)c2ccc(cc2)Br)=[O]5)OC(C)(C)O1)C=C(O7)c1ccc(cc1)Br)c1ccc(cc1)Br |
Title of publication | Self-assembly of an unpolar enantiomerically pure helicate-type metalla-cryptand |
Authors of publication | Albrecht, Markus; Schmid, Sören; deGroot, Marita; Weis, Patrick; Fröhlich, Roland |
Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
Year of publication | 2003 |
Journal issue | 20 |
Pages of publication | 2526 - 2527 |
a | 13.353 ± 0.008 Å |
b | 17.002 ± 0.006 Å |
c | 33.065 ± 0.017 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7507 ± 6 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.2219 |
Residual factor for significantly intense reflections | 0.1354 |
Weighted residual factors for significantly intense reflections | 0.3017 |
Weighted residual factors for all reflections included in the refinement | 0.3624 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7104859.html
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Users of the data should acknowledge the original authors of the
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