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Information card for entry 2312074
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Coordinates | 2312074.cif |
---|---|
Structure factors | 2312074.hkl |
Original IUCr paper | HTML |
Chemical name | (2,6-Diisopropyldinaphtho[2,1-<i>d</i>:1',2'-<i>f</i>][1,3]dithiepin-4-yl)(phenyl)methanol atropisomer |
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Formula | C34 H32 O S2 |
Calculated formula | C34 H32 O S2 |
Title of publication | Syntheses and crystal structure of a (2,6-diiso-propyldi-naphtho-[2,1-<i>d</i>:1',2'-<i>f</i>][1,3]dithiepin-4-yl)(phen-yl)methanol atropisomer. |
Authors of publication | Beare, Neil; Painter, Gavin F.; McAdam, C. John |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2023 |
Journal volume | 79 |
Journal issue | Pt 3 |
Pages of publication | 241 - 245 |
a | 11.874 ± 0.004 Å |
b | 19.579 ± 0.007 Å |
c | 24.374 ± 0.009 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5666 ± 3 Å3 |
Cell temperature | 168 ± 2 K |
Ambient diffraction temperature | 168 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1169 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.0986 |
Weighted residual factors for all reflections included in the refinement | 0.127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
282429 (current) | 2023-04-05 | cif/ hkl/ Adding structures of 2312074 via cif-deposit CGI script. |
2312074.cif 2312074.hkl |
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Users of the data should acknowledge the original authors of the
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