Information card for entry 4312343

Structure parameters

• Formula: C58 H48 Fe4 N6 Ni S2
• Calculated formula: C58 H48 Fe4 N10 Ni S2
• SMILES: [Ni]([n]1cncc(c1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)([n]1cncc(c1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)([n]1cc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]9[cH]8[cH]7[cH]23)cnc1)([n]1cncc(c1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)(N=C=S)N=C=S
• 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: 11.348 ± 0.003 Å
• b: 12.67 ± 0.003 Å
• c: 9.152 ± 0.001 Å
• α: 93.98 ± 0.01°
• β: 94.77 ± 0.02°
• γ: 81.08 ± 0.02°
• Cell volume: 1293.3 ± 0.5 ų
• Cell temperature: 296.2 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 significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No