Information card for entry 7017191

Structure parameters

• Formula: C21 H22 Fe N7 O2 S2
• Calculated formula: C21 H22 Fe N7 O2 S2
• SMILES: [Fe]123(N4c5ccccc5C=[N]1CC[NH]2CC[N]3=Cc1ccccc41)(N=C=S)N=C=S.CN(=O)=O
• Title of publication: Synthesis and complexes of an N(4) Schiff-base macrocycle derived from 2,2'-iminobisbenzaldehyde.
• Authors of publication: Sanyal, Rajni; Cameron, Scott A.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12277 - 12287
• a: 8.894 ± 0.008 Å
• b: 13.097 ± 0.012 Å
• c: 19.98 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2327 ± 3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0832
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No