Information card for entry 4065750

Structure parameters

• Formula: C44 H36 Fe4 S
• Calculated formula: C44 H36 Fe4 S
• SMILES: c1(c(c(c([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)s1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[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: A Star-Shaped Supercrowded 2,3,4,5-Tetraferrocenylthiophene: Synthesis, Solid-State Structure, and Electrochemistry†
• Authors of publication: Hildebrandt, Alexander; Rüffer, Tobias; Erasmus, Elizabeth; Swarts, Jannie C.; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 4900
• a: 5.915 ± 0.0005 Å
• b: 11.5618 ± 0.0011 Å
• c: 23.429 ± 0.002 Å
• α: 83.285 ± 0.008°
• β: 88.602 ± 0.007°
• γ: 84.694 ± 0.007°
• Cell volume: 1584.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1017
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No