Information card for entry 4313051

Structure parameters

• Formula: C32 H30 Fe2 N6 O9 Zn
• Calculated formula: C32 H30 Fe2 N6 O9 Zn
• SMILES: [Zn]([n]1ccc(NC(=O)[c]23[cH]4[Fe]56789%102([cH]2[cH]8[cH]7[cH]6[cH]52)[cH]4[cH]9[cH]3%10)cc1)([n]1ccc(NC(=O)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)cc1)(ON(=O)=O)ON(=O)=O.O
• Title of publication: Synthesis, Crystal Structures, and Third-Order Nonlinear Optical Properties of a Series of Ferrocenyl Organometallics
• Authors of publication: Gang Li; Yinglin Song; Hongwei Hou; Linke Li; Yaoting Fan; Yu Zhu; Xiangru Meng; Liwei Mi
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 913 - 920
• a: 19.28 ± 0.004 Å
• b: 10.691 ± 0.002 Å
• c: 17.277 ± 0.004 Å
• α: 90°
• β: 90.14 ± 0.03°
• γ: 90°
• Cell volume: 3561.2 ± 1.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0944
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No