Information card for entry 2022086

Structure parameters

• Chemical name: Bis(methanol-κ<i>O</i>)bis[5-methyl-<i>N</i>,<i>N</i>'-bis(pyridin-4-yl)benzene-1,3-dicarboxamide-κ<i>N</i>]bis(thiocyanato-κ<i>N</i>)iron(II)
• Formula: C42 H40 Fe N10 O6 S2
• Calculated formula: C42 H40 Fe N10 O6 S2
• SMILES: c1cc(cc[n]1[Fe](N=C=S)(N=C=S)([n]1ccc(cc1)NC(=O)c1cc(C)cc(c1)C(=O)Nc1ccncc1)([OH]C)[OH]C)NC(=O)c1cc(C)cc(c1)C(=O)Nc1ccncc1
• Title of publication: Tuning of crystallization method and ligand conformation to give a mononuclear compound or two-dimensional SCO coordination polymer based on a new semi-rigid V-shaped bis-pyridyl bis-amide ligand
• Authors of publication: Hao, Xiaoyun; Dou, Yong; Cao, Tong; Qin, Lan; Yang, Lu; Liu, Hui; Li, Dacheng; Liu, Qingyun; Zhang, Daopeng; Zhou, Zhen
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 5
• a: 9.0061 ± 0.0007 Å
• b: 10.3811 ± 0.0008 Å
• c: 11.683 ± 0.0009 Å
• α: 82.848 ± 0.007°
• β: 84.322 ± 0.007°
• γ: 67.522 ± 0.008°
• Cell volume: 999.87 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes