Information card for entry 4312342

Structure parameters

• Formula: C14 H12 Fe N2
• Calculated formula: C14 H12 Fe N2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1nccnc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Metal-Centered Ferrocene Clusters from 5-Ferrocenylpyrimidine and Ferrocenylpyrazine
• Authors of publication: Ryo Horikoshi; Chisato Nambu; Tomoyuki Mochida
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6868 - 6875
• a: 5.9 ± 0.002 Å
• b: 20.141 ± 0.002 Å
• c: 9.68 ± 0.003 Å
• α: 90°
• β: 98.4 ± 0.03°
• γ: 90°
• Cell volume: 1138 ± 0.5 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No