Information card for entry 1571940

Structure parameters

• Formula: C41 H50 Au Cl3 Fe I N5
• Calculated formula: C41 H50 Au Cl3 Fe I N5
• SMILES: [Au](=C1N([c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[cH]2[cH]%10[cH]9[cH]8[cH]72)C=NN1C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.[I-].C(Cl)(Cl)Cl
• Title of publication: Facile synthesis and bonding of 4-ferrocenyl-1,2,4-triazol-5-ylidene complexes.
• Authors of publication: Franc, Michal; Schulz, Jiří; Štěpnička, Petr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 27
• Pages of publication: 11445 - 11453
• a: 20.2983 ± 0.0006 Å
• b: 14.2658 ± 0.0004 Å
• c: 15.5783 ± 0.0004 Å
• α: 90°
• β: 108.205 ± 0.001°
• γ: 90°
• Cell volume: 4285.2 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0184
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No