Information card for entry 1557679

Structure parameters

• Formula: C62 H114 Fe N4 Na4 Zn4
• Calculated formula: C62 H114 Fe N4 Na4 Zn4
• Title of publication: A regioselectively 1,1′,3,3′-tetrazincated ferrocene complex displaying core and peripheral reactivity
• Authors of publication: Honeyman, Gordon W.; Armstrong, David R.; Clegg, William; Hevia, Eva; Kennedy, Alan R.; McLellan, Ross; Orr, Samantha A.; Parkinson, John A.; Ramsay, Donna L.; Robertson, Stuart D.; Towie, Stephen; Mulvey, Robert E.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 25
• Pages of publication: 6510 - 6520
• a: 27.395 ± 0.0016 Å
• b: 44.055 ± 0.004 Å
• c: 14.5103 ± 0.0008 Å
• α: 90°
• β: 100.575 ± 0.005°
• γ: 90°
• Cell volume: 17215 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1356
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No