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Information card for entry 4341718
Preview
Coordinates | 4341718.cif |
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Original paper (by DOI) | HTML |
Formula | C24 H20 Fe N8 Se2 |
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Calculated formula | C24 H20 Fe N8 Se2 |
SMILES | [Fe]123([n]4cc(ccc4Nc4cccc(c5cccc([n]25)Nc2ccc(c[n]32)C)[n]14)C)(N=C=[Se])N=C=[Se] |
Title of publication | Influence of Selenocyanate Ligands on the Transition Temperature and Cooperativity of bapbpy-Based Fe(II) Spin-Crossover Compounds. |
Authors of publication | Zheng, Sipeng; Siegler, Maxime A.; Roubeau, Olivier; Bonnet, Sylvestre |
Journal of publication | Inorganic chemistry |
Year of publication | 2014 |
Pages of publication | 141120111827001 |
a | 8.6403 ± 0.0003 Å |
b | 11.2005 ± 0.0004 Å |
c | 13.5845 ± 0.0005 Å |
α | 68.946 ± 0.003° |
β | 79.002 ± 0.003° |
γ | 80.171 ± 0.003° |
Cell volume | 1196.84 ± 0.08 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0255 |
Residual factor for significantly intense reflections | 0.0248 |
Weighted residual factors for significantly intense reflections | 0.0652 |
Weighted residual factors for all reflections included in the refinement | 0.0656 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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