Information card for entry 1557680

Structure parameters

• Formula: C39 H42 N7 Na Zn
• Calculated formula: C39 H42 N7 Na Zn
• 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: 8.8556 ± 0.0002 Å
• b: 17.4144 ± 0.0004 Å
• c: 23.9796 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3698.01 ± 0.14 ų
• Cell temperature: 123.05 ± 0.1 K
• Ambient diffraction temperature: 123.05 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No