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Information card for entry 7203271
Preview
Coordinates | 7203271.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H60 B10 O4 |
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Calculated formula | C58 H60 B10 O4 |
SMILES | Oc1c2cc(cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)Cc2ccccc2)cc(c3)Cc2ccccc2)cc(c1)Cc1ccccc1)Cc1ccccc1.[CH]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]456[BH]678[BH]791[BH]1%102[BH]%1134[BH]5671 |
Title of publication | Endo- versus?exo-cavity interplay of p-benzylcalix[4]arene with spheroidal molecules |
Authors of publication | Makha, Mohamed; Raston, Colin L.; Sobolev, Alexandre N.; Barbour, Leonard J.; Turner, Peter |
Journal of publication | CrystEngComm |
Year of publication | 2006 |
Journal volume | 8 |
Journal issue | 4 |
Pages of publication | 306 |
a | 21.2568 ± 0.0004 Å |
b | 10.0977 ± 0.0003 Å |
c | 26.6014 ± 0.0009 Å |
α | 90° |
β | 113.269 ± 0.001° |
γ | 90° |
Cell volume | 5245.4 ± 0.3 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 4 |
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 | 0.3208 |
Residual factor for significantly intense reflections | 0.0787 |
Weighted residual factors for significantly intense reflections | 0.108 |
Weighted residual factors for all reflections included in the refinement | 0.1499 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
Diffraction radiation wavelength | 0.7107 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/7203271.html
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Users of the data should acknowledge the original authors of the
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