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Information card for entry 7206858
Preview
Coordinates | 7206858.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1,4-Dihydroxytriptycene-9,10-dicarbaldehyde acetonitrile solvate cpd 10.CH3CN |
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Formula | C24 H17 N O4 |
Calculated formula | C24 H17 N O4 |
SMILES | Oc1c2c(c(O)cc1)C1(c3ccccc3C2(c2ccccc12)C=O)C=O.N#CC |
Title of publication | The use of the triptycene framework for observing O⋯CO molecular interactions |
Authors of publication | Lari, Alberth; Pitak, Mateusz B.; Coles, Simon J.; Bresco, Emma; Belser, Peter; Beyeler, Andreas; Pilkington, Melanie; Wallis, John D. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 23 |
Pages of publication | 6978 |
a | 9.0118 ± 0.0003 Å |
b | 9.6549 ± 0.0004 Å |
c | 11.6967 ± 0.0005 Å |
α | 80.718 ± 0.003° |
β | 87.782 ± 0.003° |
γ | 65.542 ± 0.002° |
Cell volume | 913.81 ± 0.06 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0845 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1316 |
Weighted residual factors for all reflections included in the refinement | 0.1468 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
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/7206858.html
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