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Information card for entry 4003262
Preview
Coordinates | 4003262.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 200K |
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Formula | C14 H30 I2 O6 |
Calculated formula | C14 H30 I2 O6 |
SMILES | C1OCCOCCOCCOCCOCCOC1.CI.CI |
Title of publication | Thermoresponsive Organic Inclusion Compounds: Modification of Thermal Expansion Behavior by Simple Guest Replacement |
Authors of publication | Engel, Emile R.; Smith, Vincent J.; Bezuidenhout, Charl X.; Barbour, Leonard J. |
Journal of publication | Chemistry of Materials |
Year of publication | 2016 |
Journal volume | 28 |
Journal issue | 14 |
Pages of publication | 5073 |
a | 9.0205 ± 0.0006 Å |
b | 8.5963 ± 0.0004 Å |
c | 14.2881 ± 0.0008 Å |
α | 90° |
β | 107.101 ± 0.003° |
γ | 90° |
Cell volume | 1058.96 ± 0.11 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0292 |
Residual factor for significantly intense reflections | 0.0245 |
Weighted residual factors for significantly intense reflections | 0.055 |
Weighted residual factors for all reflections included in the refinement | 0.0574 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
231467 (current) | 2019-11-22 | cif/ Adding structures of 4003262 via cif-deposit CGI script. |
4003262.cif |
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Users of the data should acknowledge the original authors of the
structural data.