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Information card for entry 7206284
Preview
Coordinates | 7206284.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C106 H130 Fe3 N24 O40 S6 |
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Calculated formula | C106 H130 Fe3 N24 O40 S6 |
SMILES | [n]12cn(c[n]2[Fe]234([n]5cn(c[n]5[Fe]1([OH]CC)([OH]CC)([OH2])[n]1[n]3cn(c1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)N(=O)=O)[n]1cn(c[n]1[Fe]([n]1[n]2cn(c1)c1ccc(N(=O)=O)cc1)([n]1cn(c[n]41)c1ccc(cc1)N(=O)=O)([OH]CC)([OH]CC)[OH2])c1ccc(cc1)N(=O)=O)c1ccc(cc1)N(=O)=O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].C(O)C.C(C)O.S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].S(=O)(=O)(c1ccc(cc1)C)[O-].C(C)O.C(C)O |
Title of publication | Gradual spin crossover behaviour in a linear trinuclear FeII complex |
Authors of publication | Savard, Didier; Cook, Cyril; Enright, Gary D.; Korobkov, Ilia; Burchell, Tara J.; Murugesu, Muralee |
Journal of publication | CrystEngComm |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 16 |
Pages of publication | 5190 |
a | 14.613 ± 0.0007 Å |
b | 15.196 ± 0.0007 Å |
c | 16.3954 ± 0.0008 Å |
α | 107.505 ± 0.002° |
β | 99.989 ± 0.003° |
γ | 110.731 ± 0.002° |
Cell volume | 3083.3 ± 0.3 Å3 |
Cell temperature | 181 ± 1 K |
Ambient diffraction temperature | 181 ± 1 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0739 |
Residual factor for significantly intense reflections | 0.0412 |
Weighted residual factors for significantly intense reflections | 0.0872 |
Weighted residual factors for all reflections included in the refinement | 0.0995 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
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/7206284.html
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