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Information card for entry 7114843
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Coordinates | 7114843.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | myo-inositol |
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Chemical name | 1,2,3,4,5-penta-o-benzoyl-6-o-tosyl myo-inositol-dibromomethane |
Formula | C48.5 H39 Br O13 S |
Calculated formula | C48.5 H39 Br O13 S |
Title of publication | A highly selective host‒guest system formed and stabilized due to concerted halogen‥oxygen and C-H‥O non-bonded interactions: X-ray structures of racemic 1,2,3,4,5-penta-O-benzoyl-6-O-tosyl myo-inositol‒dihalomethane (CH2X2, X = Cl and Br) inclusion complexes |
Authors of publication | Sureshan, Kana M.; Shashidhar, Mysore S.; Gonnade, Rajesh G.; Puranik, Vedavati G.; Bhadbhade, Mohan M. |
Journal of publication | Chemical Communications |
Year of publication | 2001 |
Journal issue | 10 |
Pages of publication | 881 |
a | 26.9267 ± 0.0017 Å |
b | 11.716 ± 0.0008 Å |
c | 30.874 ± 0.002 Å |
α | 90° |
β | 105.998 ± 0.001° |
γ | 90° |
Cell volume | 9362.7 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1014 |
Residual factor for significantly intense reflections | 0.0664 |
Weighted residual factors for significantly intense reflections | 0.2172 |
Weighted residual factors for all reflections included in the refinement | 0.2329 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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