Information card for entry 7114966

Structure parameters

• Formula: C35.5 H27 Cl3 Fe O4
• Calculated formula: C35.5 H27 Cl3 Fe O4
• SMILES: [Fe]12345678([c]9%10[c]4([cH]3[cH]2[cH]19)C#Cc1c(cc(c(c1)OC)OC)C#CC#Cc1cc(c(cc1C#C%10)OC)OC)[cH]1[cH]8[cH]7[cH]6[cH]51.C(Cl)Cl.C(Cl)Cl
• Title of publication: Is ferrocene more aromatic than benzene?
• Authors of publication: Laskoski, Matthew; Steffen, Winfried; Smith, Mark D.; Bunz, Uwe H. F.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 8
• Pages of publication: 691
• a: 11.7194 ± 0.0008 Å
• b: 16.5664 ± 0.0011 Å
• c: 17.0129 ± 0.0012 Å
• α: 79.135 ± 0.001°
• β: 79.518 ± 0.001°
• γ: 74.557 ± 0.001°
• Cell volume: 3096.3 ± 0.4 ų
• Cell temperature: 211 ± 2 K
• Ambient diffraction temperature: 211 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No