Information card for entry 7102225

Structure parameters

• Formula: C110 H82 Au6 Cl4 Fe9 N6
• Calculated formula: C110 H82 Au6 Cl4 Fe9 N6
• SMILES: C1(C#C[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)=[N]2[c]34[cH]5[cH]6[cH]7[cH]3[Fe]389%104567[c]4([cH]%10[cH]9[cH]8[cH]34)[N]#C[Au]3(C#C[c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)[Au]451[N](=C(C#C[c]16[cH]7[cH]8[cH]9[cH]1[Fe]1%10%11%126789[cH]6[cH]1[cH]%10[cH]%11[cH]%126)[Au]14[N](=C(C#C[c]46[cH]7[cH]8[cH]9[cH]4[Fe]4%10%11%126789[cH]6[cH]%12[cH]%11[cH]%10[cH]46)[Au]251)[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[N]#C[Au]C#C[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[cH]2[cH]1[cH]7[cH]8[cH]92)[c]12[cH]4[cH]5[cH]6[cH]1[Fe]17892456[c]2([cH]1[cH]7[cH]8[cH]92)[N]#C[Au]3C#C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82.C(Cl)Cl.C(Cl)Cl
• Title of publication: "Schizoid" reactivity of 1,1'-diisocyanoferrocene
• Authors of publication: Siemeling, Ulrich; Rother, Dag; Bruhn, Clemens
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4227 - 4229
• a: 13.6125 ± 0.0018 Å
• b: 19.243 ± 0.003 Å
• c: 23.262 ± 0.003 Å
• α: 110.426 ± 0.01°
• β: 104.403 ± 0.01°
• γ: 108.902 ± 0.01°
• Cell volume: 4932 ± 1.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1451
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No