Information card for entry 8101986

Structure parameters

• Chemical name: bis(N-(2-aminoethyl)salicylaldiminato)iron(III) isothiocyanide
• Formula: C19 H22 Fe N5 O2 S
• Calculated formula: C19 H22 Fe N5 O2 S
• SMILES: [Fe]1234(Oc5c(cccc5)C=[N]1CC[NH2]2)Oc1c(cccc1)C=[N]3CC[NH2]4.[S-]C#N
• Title of publication: Crystal structure of bis(N-(2-aminoethyl)salicyl-aldiminato)iron(III) isothiocyanide, [Fe(C~9~H~11~N~2~O)~2~][NCS]
• Authors of publication: Feng, X.; Han, X.; Wang, L.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 3
• Pages of publication: 296 - 298
• a: 9.6128 ± 0.0013 Å
• b: 9.9134 ± 0.0013 Å
• c: 10.8686 ± 0.0015 Å
• α: 84.958 ± 0.002°
• β: 89.047 ± 0.002°
• γ: 86.098 ± 0.001°
• Cell volume: 1029.3 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No