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Information card for entry 2007764
Preview
Coordinates | 2007764.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | 1,1,1-Tris(4-hydroxyphenyl)ethane-4,4'-bipyridyl (2/3) |
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Formula | C70 H60 N6 O6 |
Calculated formula | C70 H60 N6 O6 |
SMILES | n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.n1ccc(cc1)c1ccncc1.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O.CC(c1ccc(cc1)O)(c1ccc(cc1)O)c1ccc(cc1)O |
Title of publication | Tenfold Interpenetration of Giant Hexagonal <i>R</i>^12^~12~(126) Nets in the Hydrogen-Bonded Structure of 1,1,1-Tris(4-hydroxyphenyl)ethane‒4,4'-Bipyridyl (2/3) |
Authors of publication | Bényei, Attila C.; Coupar, Pamela I.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.; Meehan, Paul R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1998 |
Journal volume | 54 |
Journal issue | 10 |
Pages of publication | 1515 - 1519 |
a | 29.1351 ± 0.0009 Å |
b | 10.4189 ± 0.0002 Å |
c | 20.0512 ± 0.0006 Å |
α | 90° |
β | 116.766 ± 0.001° |
γ | 90° |
Cell volume | 5434.5 ± 0.3 Å3 |
Cell temperature | 130 ± 1 K |
Ambient diffraction temperature | 130 ± 1 K |
Number of distinct elements | 4 |
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 | 0.0646 |
Residual factor for significantly intense reflections | 0.0408 |
Weighted residual factors for all reflections included in the refinement | 0.1079 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MolybdenumKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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