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Information card for entry 7037041
Preview
Coordinates | 7037041.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 1b(100 K) |
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Chemical name | 1032885 |
Formula | C32 H41 Cl2 Fe N7 O12 |
Calculated formula | C32 H41 Cl2 Fe N7 O12 |
SMILES | [Fe]1234([N]5C(C)(C)COC=5c5cccc(C6=[N]2C(CO6)(C)C)[n]15)[N]1C(C)(C)COC=1c1cccc(C2=[N]4C(CO2)(C)C)[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N |
Title of publication | Structural phase transition in a multi-induced mononuclear Fe(II) spin-crossover complex. |
Authors of publication | Zhu, Yuan-Yuan; Liu, Chang-Wei; Yin, Ji; Meng, Zhao-Sha; Yang, Qian; Wang, Junhu; Liu, Tao; Gao, Song |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2015 |
Journal volume | 44 |
Journal issue | 48 |
Pages of publication | 20906 - 20912 |
a | 16.9258 ± 0.0004 Å |
b | 19.0959 ± 0.0005 Å |
c | 22.9024 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7402.4 ± 0.3 Å3 |
Cell temperature | 100.1 ± 0.3 K |
Ambient diffraction temperature | 100.1 ± 0.3 K |
Number of distinct elements | 6 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.057 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.0909 |
Weighted residual factors for all reflections included in the refinement | 0.1013 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
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/7037041.html
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Users of the data should acknowledge the original authors of the
structural data.