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Information card for entry 7211571
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Coordinates | 7211571.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Hexa-O-toluoyl-myo-inositol |
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Chemical name | Hexa-<i>O</i>-toluoyl-<i>myo</i>-inositol |
Formula | C54 H48 O12 |
Calculated formula | C54 H48 O12 |
SMILES | O(C1C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C(OC(=O)c2ccc(cc2)C)C1OC(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C |
Title of publication | Crystal-to-crystal thermal phase transition amongst dimorphs of hexa-O-p-toluoyl-myo-inositol conserving two-dimensional isostructurality |
Authors of publication | Gonnade, Rajesh G.; Bhadbhade, Mohan M.; Shashidhar, Mysore S. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 2 |
Pages of publication | 478 |
a | 12.15 ± 0.008 Å |
b | 14.363 ± 0.007 Å |
c | 16.451 ± 0.011 Å |
α | 99.374 ± 0.015° |
β | 106.419 ± 0.012° |
γ | 111.167 ± 0.014° |
Cell volume | 2453 ± 3 Å3 |
Cell temperature | 297 ± 2 K |
Ambient diffraction temperature | 297 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1427 |
Residual factor for significantly intense reflections | 0.0793 |
Weighted residual factors for significantly intense reflections | 0.1982 |
Weighted residual factors for all reflections included in the refinement | 0.2366 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
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/7211571.html
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Users of the data should acknowledge the original authors of the
structural data.