Information card for entry 7118961

Structure parameters

• Formula: C36 H30 Fe N2 O2 P2
• Calculated formula: C36 H30 Fe N2 O2 P2
• SMILES: C(=O)(N[c]12[cH]3[cH]4[Fe]5678913([c]1([cH]9[cH]8[cH]7[cH]51)NC(=O)P(c1ccccc1)c1ccccc1)[cH]2[cH]46)P(c1ccccc1)c1ccccc1
• Title of publication: Tetrahedral cage complex with planar vertices: selective synthesis of Pt4L6 cage complexes involving hydrogen bonds driven by halide binding
• Authors of publication: Masaki Ito; Masato Iseki; Masumi Itazaki; Hiroshi Nakazawa
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7205
• a: 13.7346 ± 0.0013 Å
• b: 11.888 ± 0.001 Å
• c: 9.9583 ± 0.001 Å
• α: 90°
• β: 104.743 ± 0.005°
• γ: 90°
• Cell volume: 1572.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No