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Information card for entry 4335745
Preview
Coordinates | 4335745.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H50 B2 Fe N6 |
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Calculated formula | C50 H50 B2 Fe N6 |
SMILES | [n]12c(cccc1)[B]1(c3cccc[n]3[Fe]342([n]2c([B](c5ccc(cc5)C(C)(C)C)(c5cccc[n]35)c3[n]4cccc3)cccc2)[n]2c1cccc2)c1ccc(cc1)C(C)(C)C |
Title of publication | Tris(2-pyridylborate) (Tpyb) Metal Complexes: Synthesis, Characterization, and Formation of Extrinsically Porous Materials with Large Cylindrical Channels |
Authors of publication | Chengzhong Cui; Patrick R. Shipman; Roger A. Lalancette; Frieder Jäkle |
Journal of publication | Inorganic Chemistry |
Year of publication | 2013 |
Journal volume | 52 |
Pages of publication | 9440 - 9448 |
a | 35.4667 ± 0.0012 Å |
b | 35.4667 ± 0.0012 Å |
c | 9.8384 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 10717.6 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.074 |
Residual factor for significantly intense reflections | 0.047 |
Weighted residual factors for significantly intense reflections | 0.104 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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