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Information card for entry 7021740
Preview
Coordinates | 7021740.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C60 H68 B2 N12 Na2 O3 S6 |
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Calculated formula | C60 H68 B2 N12 Na2 O3 S6 |
SMILES | [BH](N1C(=[S]2)N(c3ccccc13)C)(N1C(=[S]3)N(c4c1cccc4)C)N1C(N(c4ccccc14)C)=[S][Na]2314[O]2(CCCC2)[Na]23([O]15CCCC5)([O]14CCCC1)[S]=C1N(c4ccccc4N1C)[BH](N1C(=[S]2)N(c2ccccc12)C)N1C(=[S]3)N(c2ccccc12)C |
Title of publication | Synthesis and structural characterization of bis and tris(2-mercapto-1-methylbenzimidazolyl)hydroborato complexes: benzannulation promotes κ(3)-coordination. |
Authors of publication | Al-Harbi, Ahmed; Rong, Yi; Parkin, Gerard |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2013 |
Journal volume | 42 |
Journal issue | 31 |
Pages of publication | 11117 - 11127 |
a | 34.381 ± 0.013 Å |
b | 16.553 ± 0.006 Å |
c | 11.073 ± 0.004 Å |
α | 90° |
β | 96.783 ± 0.006° |
γ | 90° |
Cell volume | 6258 ± 4 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 7 |
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 | 0.1018 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.1176 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
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