Information card for entry 1557682

Structure parameters

• Formula: C55 H102 Fe N6 Na2 Zn2
• Calculated formula: C55 H102 Fe N6 Na2 Zn2
• 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: 12.9797 ± 0.0005 Å
• b: 15.0261 ± 0.0006 Å
• c: 15.9756 ± 0.0008 Å
• α: 99.482 ± 0.004°
• β: 90.798 ± 0.004°
• γ: 99.459 ± 0.003°
• Cell volume: 3028.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No