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Information card for entry 7205081
Preview
Coordinates | 7205081.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 2,3,5,6,8,9,11,12-octahydro-thieno(3,4-b)-1,4,7,10,13- pentaoxacyclopentadecyne |
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Chemical name | 2,3,5,6,8,9,11,12-octahydro-thieno[3,4-b]- 1,4,7,10,13-pentaoxacyclopentadecyne |
Formula | C12 H18 O5 S |
Calculated formula | C12 H18 O5 S |
SMILES | s1cc2OCCOCCOCCOCCOc2c1 |
Title of publication | From chains to ladders in co-crystals with 2,3-thiophene-15-crown-5, 2,3-naphtho-15-crown-5, and bis-(18-crown-6)-stilbene constructed by weak hydrogen bonding |
Authors of publication | Ganin, Eduard V.; Basok, Stepan S.; Yavolovskii, Arkadii A.; Botoshansky, Mark M.; Fonari, Marina S. |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 2 |
Pages of publication | 674 |
a | 16.674 ± 0.003 Å |
b | 8.545 ± 0.002 Å |
c | 19.279 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2746.9 ± 1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1118 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1407 |
Weighted residual factors for all reflections included in the refinement | 0.158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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structural data.