Information card for entry 7006106

Structure parameters

• Common name: (Tris-(4-(pyrazol-3-yl)-3-aza-3-butenyl)amine)iron(ii) dinitrate mono-nitromethane solvate
• 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: 11.6229 ± 0.001 Å
• b: 12.6878 ± 0.0012 Å
• c: 17.5957 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2594.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No