Information card for entry 7238502

Structure parameters

• Chemical name: 1,8-Bis(4-hydroxysalicylaldiminato)-3,6-diazaoctane) -iron(iii) chloride
• Formula: C20 H24 Br Fe N4 O4
• Calculated formula: C20 H24 Br Fe N4 O4
• Title of publication: Anion driven modulation of magnetic intermolecular interactions and spin crossover properties in an isomorphous series of mononuclear iron(iii) complexes with a hexadentate Schiff base ligand
• Authors of publication: Nemec, Ivan; Herchel, Radovan; Šalitroš, Ivan; Trávníček, Zdeněk; Moncoľ, Ján; Fuess, Hartmut; Ruben, Mario; Linert, Wolfgang
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 7015
• a: 9.9131 ± 0.0004 Å
• b: 9.6378 ± 0.0004 Å
• c: 13.735 ± 0.0007 Å
• α: 90°
• β: 129.198 ± 0.003°
• γ: 90°
• Cell volume: 1016.95 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No