Information card for entry 7027465

Structure parameters

• Formula: C34 H25 Fe2 I
• Calculated formula: C34 H25 Fe2 I
• SMILES: C1(C(c2cccc3cccc1c23)=C[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=C(I)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82
• Title of publication: Ferrocenylethynylnaphthalenes and acenaphthylenes; communication between ferrocenyl and cluster redox centres
• Authors of publication: McAdam, C. John; Brunton, Jason J.; Robinson, Brian H.; Simpson, Jim
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2487
• a: 10.4784 ± 0.0006 Å
• b: 10.5404 ± 0.0006 Å
• c: 12.5099 ± 0.0008 Å
• α: 81.626 ± 0.001°
• β: 88.656 ± 0.001°
• γ: 67.23 ± 0.001°
• Cell volume: 1259.59 ± 0.13 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1481
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No