Information card for entry 4081555

Structure parameters

• Formula: C31 H32 Fe2 N4
• Calculated formula: C31 H32 Fe2 N4
• SMILES: C(n1c(c(c(C)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)C)n1c(c(c(C)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)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: 8.0709 ± 0.0001 Å
• b: 11.1448 ± 0.0002 Å
• c: 15.1349 ± 0.0003 Å
• α: 76.147 ± 0.001°
• β: 74.759 ± 0.001°
• γ: 81.735 ± 0.001°
• Cell volume: 1270.52 ± 0.04 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No