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Information card for entry 7216271
Preview
Coordinates | 7216271.cif |
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Original paper (by DOI) | HTML |
Common name | 4,4-bis(3-methyl-4-hydroxyphenyl)cyclohexanone |
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Chemical name | 4,4-bis(3-methyl-4-hydroxyphenyl)cyclohexanone |
Formula | C20 H22 O3 |
Calculated formula | C20 H22 O3 |
SMILES | O=C1CCC(CC1)(c1ccc(O)c(c1)C)c1cc(c(O)cc1)C |
Title of publication | Multiple molecules in the crystallographic asymmetric unit. Self host‒guest and doubly interpenetrated hydrogen bond networks in a pair of keto-bisphenols |
Authors of publication | Aitipamula, Srinivasulu; Desiraju, Gautam R.; Jaskólski, Mariusz; Nangia, Ashwini; Thaimattam, Ram |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 78 |
Pages of publication | 447 |
a | 10.004 ± 0.002 Å |
b | 15.783 ± 0.003 Å |
c | 20.253 ± 0.004 Å |
α | 90° |
β | 94.79 ± 0.03° |
γ | 90° |
Cell volume | 3186.6 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 100 ± 1 K |
Number of distinct elements | 3 |
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 | 0.1081 |
Residual factor for significantly intense reflections | 0.0697 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1263 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
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/7216271.html
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