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Information card for entry 4078977
Preview
Coordinates | 4078977.cif |
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Original paper (by DOI) | HTML |
Formula | C33 H57 N6 Nb |
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Calculated formula | C33 H57 N6 Nb |
SMILES | [Nb]123(=NC(=CC(=N1)C(C)(C)C)C(C)(C)C)([n]1n2c(cc1C(C)(C)C)C(C)(C)C)[n]1n3c(cc1C(C)(C)C)C(C)(C)C |
Title of publication | Metallapyrimidines and Metallapyrimidiniums from Oxidative Addition of Pyrazolate N‒N Bonds to Niobium(III), Niobium(IV), and Tantalum(IV) Metal Centers and Assessment of Their Aromatic Character |
Authors of publication | Perera, T. Hiran; Lord, Richard L.; Heeg, Mary Jane; Schlegel, H. Bernhard; Winter, Charles H. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 17 |
Pages of publication | 5971 |
a | 9.5471 ± 0.0009 Å |
b | 17.2627 ± 0.0015 Å |
c | 21.1366 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3483.5 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0449 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for significantly intense reflections | 0.1096 |
Weighted residual factors for all reflections included in the refinement | 0.112 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.119 |
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/4078977.html
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Users of the data should acknowledge the original authors of the
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