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Information card for entry 7016196
Preview
Coordinates | 7016196.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H28 B N9 O2 Zn |
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Calculated formula | C29 H28 B N9 O2 Zn |
SMILES | Cc1n2[BH]3n4c(C)nc(c5ccccc5)[n]4[Zn](OC(=O)C)([n]2c(c2ccccc2)n1)[n]1c(c2ccccc2)nc(C)n31 |
Title of publication | Zinc complexes of Ttz(R,Me) with O and S donors reveal differences between Tp and Ttz ligands: acid stability and binding to H or an additional metal (Ttz(R,Me) = tris(3-R-5-methyl-1,2,4-triazolyl)borate; R = Ph, tBu). |
Authors of publication | Kumar, Mukesh; Papish, Elizabeth T.; Zeller, Matthias; Hunter, Allen D. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 29 |
Pages of publication | 7517 - 7533 |
a | 17.0859 ± 0.0014 Å |
b | 11.2068 ± 0.0008 Å |
c | 16.7846 ± 0.0012 Å |
α | 90° |
β | 117.798 ± 0.001° |
γ | 90° |
Cell volume | 2843 ± 0.4 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0823 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.1066 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
Diffraction radiation wavelength | 0.71073 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/7016196.html
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