Information card for entry 2243572

Structure parameters

• Chemical name: 1,1'-Bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene
• Formula: C26 H22 Fe N8
• Calculated formula: C26 H22 Fe N8
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)Cn1cc(c2ncccc2)nn1)Cn1cc(c2ncccc2)nn1
• Title of publication: Synthesis and crystal structure of 1,1'-bis{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}ferrocene, and its complexation with Cu^I^
• Authors of publication: Pokharel, Uttam R.; Naquin, Aaron P.; Brochon, Connor P.; Fronczek, Frank R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1582 - 1586
• a: 5.7905 ± 0.0003 Å
• b: 9.7461 ± 0.0005 Å
• c: 10.172 ± 0.0004 Å
• α: 82.064 ± 0.003°
• β: 84.754 ± 0.004°
• γ: 77.739 ± 0.004°
• Cell volume: 554.44 ± 0.05 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 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: 0.0529
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes