Information card for entry 7033719

Structure parameters

• Formula: C31 H32 Fe N5 O3 S
• Calculated formula: C31 H32 Fe N5 O3 S
• SMILES: c12ccc3ccccc3c1C=[N]1CC[NH]3CCC[N]4=Cc5c6ccccc6ccc5O[Fe]134(N=C=S)O2.CN(C)C=O
• Title of publication: The relationship between the strength of hydrogen bonding and spin crossover behaviour in a series of iron(iii) Schiff base complexes.
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Trávníček, Zdeněk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 10
• Pages of publication: 4474 - 4484
• a: 10.2652 ± 0.0003 Å
• b: 11.4487 ± 0.0003 Å
• c: 12.7914 ± 0.0004 Å
• α: 106.073 ± 0.002°
• β: 92.837 ± 0.002°
• γ: 97.652 ± 0.002°
• Cell volume: 1425.76 ± 0.07 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: 0.0438
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No