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Information card for entry 4325267
Preview
Coordinates | 4325267.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H49 B Mn N8 O2 |
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Calculated formula | C29 H49 B Mn N8 O2 |
SMILES | [Mn]123([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)(C#N)OC(=CC(=[O]3)C)C.[N+](CC)(CC)(CC)CC |
Title of publication | Synthesis and Characterization of Di- and Trivalent Pyrazolylborate β-Diketonates and Cyanometalates |
Authors of publication | Minao Tang; Dongfeng Li; Uma Prasad Mallik; Yuan-Zhu Zhang; Rodolphe Clérac; Gordon T. Yee; Myung-Hwan Whangbo; Amshumali Mungalimane; Stephen M. Holmes |
Journal of publication | Inorganic Chemistry |
Year of publication | 2011 |
Journal volume | 50 |
Pages of publication | 5153 - 5164 |
a | 11.4389 ± 0.0005 Å |
b | 22.3831 ± 0.001 Å |
c | 12.9427 ± 0.0006 Å |
α | 90° |
β | 92.026 ± 0.002° |
γ | 90° |
Cell volume | 3311.8 ± 0.3 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1113 |
Residual factor for significantly intense reflections | 0.0758 |
Weighted residual factors for significantly intense reflections | 0.2374 |
Weighted residual factors for all reflections included in the refinement | 0.2964 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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