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Information card for entry 7006107
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Coordinates | 7006107.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Tris-(4-(pyrazol-3-yl)-3-aza-3-butenyl)amine)iron(ii) dinitrate mono-nitromethane solvate |
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Chemical name | [Tris-(4-{pyrazol-3-yl}-3-aza-3-butenyl)amine]iron(II) dinitrate mono-nitromethane solvate |
Formula | C19 H27 Fe N13 O8 |
Calculated formula | C19 H27 Fe N13 O8 |
SMILES | [Fe]123456[N](CC[N]1=Cc1[n]2[nH]cc1)(CC[N]3=Cc1[n]4[nH]cc1)CC[N]5=Cc1[n]6[nH]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-].CN(=O)=O |
Title of publication | Thermal and light-induced spin-crossover in salts of the heptadentate complex [tris(4-{pyrazol-3-yl}-3-aza-3-butenyl)amine]iron(ii). |
Authors of publication | Lazar, Hanane Z.; Forestier, Thibaut; Barrett, Simon A.; Kilner, Colin A.; Létard, Jean-François; Halcrow, Malcolm A. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2007 |
Journal issue | 38 |
Pages of publication | 4276 - 4285 |
a | 11.6168 ± 0.001 Å |
b | 12.6034 ± 0.0014 Å |
c | 17.484 ± 0.0019 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2559.9 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.053 |
Residual factor for significantly intense reflections | 0.0458 |
Weighted residual factors for significantly intense reflections | 0.1159 |
Weighted residual factors for all reflections included in the refinement | 0.1204 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
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/7006107.html
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