Information card for entry 7203558

Structure parameters

• Chemical name: Dichloro-bis[5-amino-3-(pyrid-2-yl)pyrazole]iron(III) chloride tetrakis-methanol solvate (2.4CH~3~OH)
• Formula: C20 H32 Cl3 Fe N8 O4
• Calculated formula: C20 H32 Cl3 Fe N8 O4
• SMILES: [Fe]12(Cl)(Cl)([n]3ccccc3c3[n]1[nH]c(c3)N)[n]1ccccc1c1[n]2[nH]c(c1)N.[Cl-].CO.CO.CO.CO
• Title of publication: Novel hydrogen bond network topologies in complexes of the ditopic ligand 5-amino-3-(pyrid-2-yl)-1H-pyrazole
• Authors of publication: Jones, Leigh F.; Camm, Kenneth D.; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 719
• a: 10.7275 ± 0.0002 Å
• b: 11.662 ± 0.0002 Å
• c: 11.9305 ± 0.0002 Å
• α: 95.9291 ± 0.0006°
• β: 96.0695 ± 0.0006°
• γ: 110.075 ± 0.001°
• Cell volume: 1378.36 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0522
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No