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Information card for entry 7204631
Preview
Coordinates | 7204631.cif |
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Original paper (by DOI) | HTML |
Common name | 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethyl formamide clathrate |
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Chemical name | 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol dimethyl formamide clathrate |
Formula | C36 H36 N2 O4 |
Calculated formula | C36 H36 N2 O4 |
SMILES | OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C |
Title of publication | Inclusion compounds of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol with DMF and DMSO: structures, selectivity and kinetics of desolvationComplexation with diol host compounds. Part 34. For Part 33, see ref. 3. |
Authors of publication | Caira, Mino R.; Jacobs, Ayesha; Nassimbeni, Luigi R.; Toda, Fumio |
Journal of publication | CrystEngComm |
Year of publication | 2003 |
Journal volume | 5 |
Journal issue | 28 |
Pages of publication | 150 |
a | 11.564 ± 0.002 Å |
b | 16.393 ± 0.003 Å |
c | 16.793 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3183.4 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0979 |
Residual factor for significantly intense reflections | 0.0666 |
Weighted residual factors for significantly intense reflections | 0.1802 |
Weighted residual factors for all reflections included in the refinement | 0.2048 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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