Information card for entry 7016777

Structure parameters

• Formula: C30 H28 Fe N5 O2 S
• Calculated formula: C30 H28 Fe N5 O2 S
• SMILES: c12ccc3ccccc3c1C=[N]1CCC[NH]3CC[N]4=Cc5c6ccccc6ccc5O[Fe]134(N=C=S)O2.CC#N
• Title of publication: Tuning of spin crossover behaviour in iron(iii) complexes involving pentadentate Schiff bases and pseudohalides.
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Boča, Roman; Trávníček, Zdeněk; Svoboda, Ingrid; Fuess, Hartmut; Linert, Wolfgang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 39
• Pages of publication: 10090 - 10099
• a: 11.2861 ± 0.0004 Å
• b: 16.9335 ± 0.0006 Å
• c: 14.4691 ± 0.0005 Å
• α: 90°
• β: 96.099 ± 0.003°
• γ: 90°
• Cell volume: 2749.58 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No