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Information card for entry 7027729
Preview
Coordinates | 7027729.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H65 B2 Ba O13 |
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Calculated formula | C56 H60 B2 Ba O12 |
SMILES | [Ba]1234([O](c5ccccc5)[B]([O]1c1ccccc1)(Oc1ccccc1)Oc1ccccc1)([O](c1ccccc1)[B]([O]2c1ccccc1)(Oc1ccccc1)Oc1ccccc1)([O](CC[O]3C)C)[O](CC[O]4C)C |
Title of publication | Tetraphenoxoborate complexes of barium: crystal structures of the metalloborates [Ba(thf )4{B(OPh)4}2] and [Ba(dme)2{B(OPh)4}2] † |
Authors of publication | Errington, R. John; Tombul, Mustafa; Walker, Gary L. P.; Clegg, William; Heath, Sarah L.; Horsburgh, Lynne |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 20 |
Pages of publication | 3533 |
a | 11.2348 ± 0.0006 Å |
b | 20.0431 ± 0.0011 Å |
c | 25.0246 ± 0.0013 Å |
α | 90° |
β | 90.881 ± 0.002° |
γ | 90° |
Cell volume | 5634.4 ± 0.5 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0874 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for significantly intense reflections | 0.0868 |
Weighted residual factors for all reflections included in the refinement | 0.0985 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.977 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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