Information card for entry 4067164

Structure parameters

• Formula: C40 H30 Fe
• Calculated formula: C40 H30 Fe
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1c(c(c(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Ferrocenyl-polyphenylenes: Toward Metallo-organic Polyaromatics
• Authors of publication: Roberts, Dilwyn J.; Gregg, Daniel J.; Fitchett, Chris M.; Draper, Sylvia M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6541
• a: 11.87 ± 0.003 Å
• b: 12.538 ± 0.003 Å
• c: 13.071 ± 0.003 Å
• α: 112.588 ± 0.003°
• β: 95.517 ± 0.003°
• γ: 115.055 ± 0.003°
• Cell volume: 1547.2 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No