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Information card for entry 4066390
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4066390.cif |
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Original paper (by DOI) | HTML |
Formula | C48 H88 B2 Ba N8 O |
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Calculated formula | C48 H88 B2 Ba N8 O |
SMILES | [Ba]12([n]3n(c(cc3C(C)(C)C)C(C)(C)C)[BH2]n3[n]2c(cc3C(C)(C)C)C(C)(C)C)([n]3n(c(cc3C(C)(C)C)C(C)(C)C)[BH2]n3[n]1c(cc3C(C)(C)C)C(C)(C)C)[O]1CCCC1 |
Title of publication | Highly Distorted κ3-N,N,H Bonding of Bis(3,5-di-tert-butylpyrazolyl)borate Ligands to the Heavier Group 2 Elements† |
Authors of publication | Saly, Mark J.; Winter, Charles H. |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 21 |
Pages of publication | 5472 |
a | 11.9236 ± 0.0004 Å |
b | 14.9379 ± 0.0005 Å |
c | 17.8692 ± 0.0005 Å |
α | 95.582 ± 0.002° |
β | 109.115 ± 0.002° |
γ | 112.563 ± 0.002° |
Cell volume | 2684.92 ± 0.17 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0691 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.0743 |
Weighted residual factors for all reflections included in the refinement | 0.08 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4066390.html
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Users of the data should acknowledge the original authors of the
structural data.