Information card for entry 1557681

Structure parameters

• Formula: C68 H110 Fe N4 Na4 Zn4
• Calculated formula: C68 H110 Fe N4 Na4 Zn4
• SMILES: [Fe]12345678([c]9([Zn](N%10C(CCCC%10(C)C)(C)C)C(C)(C)C)[cH]1[c]2([Zn](N1C(CCCC1(C)C)(C)C)Cc1ccccc1)[cH]3[cH]49)[cH]1[c]5([Zn](N2C(CCCC2(C)C)(C)C)Cc2ccccc2)[cH]6[cH]7[c]81[Zn](N1C(CCCC1(C)C)(C)C)C(C)(C)C.[Na+].[Na+].[Na+].[Na+]
• 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: 14.895 ± 0.002 Å
• b: 26.966 ± 0.004 Å
• c: 18.622 ± 0.003 Å
• α: 90°
• β: 111.871 ± 0.002°
• γ: 90°
• Cell volume: 6941.3 ± 1.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.6814 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No