Information card for entry 4081556

Structure parameters

• Formula: C31 H30 Fe2 N4 O
• Calculated formula: C31 H30 Fe2 N4 O
• SMILES: C(=O)(n1c(c(c(C)n1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]7[cH]8[cH]9[cH]61)C)n1c(c(c(C)n1)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)C
• Title of publication: Bis(pyrazol-1-yl)acetic Acid Bearing Ferrocenyl Substituents
• Authors of publication: Tampier, Stefan; Bleifuss, Sascha M.; Abd-Elzaher, Mokhles M.; Sutter, Jörg; Heinemann, Frank W.; Burzlaff, Nicolai
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 5935
• a: 27.538 ± 0.003 Å
• b: 7.5557 ± 0.001 Å
• c: 13.5237 ± 0.0015 Å
• α: 90°
• β: 116.878 ± 0.008°
• γ: 90°
• Cell volume: 2509.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No