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Information card for entry 4107032
Preview
Coordinates | 4107032.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C43 H58 Fe N4 |
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Calculated formula | C43 H58 Fe N4 |
SMILES | [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)=NC1C2CC3CC(CC1C3)C2 |
Title of publication | Synthesis and Electronic Structure Determination of N-Alkyl-Substituted Bis(imino)pyridine Iron Imides Exhibiting Spin Crossover Behavior |
Authors of publication | Amanda C. Bowman; Carsten Milsmann; Eckhard Bill; Zoë R. Turner; Emil Lobkovsky; Serena DeBeer; Karl Wieghardt; Paul J. Chirik |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 17353 - 17369 |
a | 29.16 ± 0.004 Å |
b | 14.632 ± 0.0019 Å |
c | 20.85 ± 0.003 Å |
α | 90° |
β | 94.477 ± 0.005° |
γ | 90° |
Cell volume | 8869 ± 2 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0892 |
Residual factor for significantly intense reflections | 0.0572 |
Weighted residual factors for significantly intense reflections | 0.1434 |
Weighted residual factors for all reflections included in the refinement | 0.1564 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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