Information card for entry 2008054

Structure parameters

• Formula: C27 H27 Fe N4 O3
• Calculated formula: C27 H27 Fe N4 O3
• SMILES: [Fe]12345Oc6ccccc6C=[N]4CC[N]3(CC[N]5=Cc3ccccc3O1)Cc1c(O2)cccc1.C(#N)C
• Title of publication: [<i>N</i>-Salicyl-<i>N</i>,<i>N</i>-bis(salicylidenenitriloethyl)amino]iron(III) acetonitrile solvate
• Authors of publication: Ling He; Qing-Fang Shi; Shao-Hua Gou; Ming Qian; Chun-Ying Duan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 46 - 47
• a: 9.969 ± 0.004 Å
• b: 11.671 ± 0.003 Å
• c: 12.706 ± 0.002 Å
• α: 63.859 ± 0.013°
• β: 77.63 ± 0.02°
• γ: 65.257 ± 0.015°
• Cell volume: 1204.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for all reflections: 0.1207
• Weighted residual factors for significantly intense reflections: 0.1116
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No