Information card for entry 7009427

Structure parameters

• Formula: C36 H44 Cl2 Fe2 N4 Ni
• Calculated formula: C36 H44 Cl2 Fe2 N4 Ni
• SMILES: [Ni]123(Cl)[N]4(C[c]56[cH]7[Fe]89%10%11%12%135([cH]6[cH]8[cH]79)[cH]5[cH]%13[cH]%12[cH]%11[cH]%105)Cc5cccc(C[N]1(C[c]16[cH]7[Fe]89%10%11%12%131([cH]6[cH]8[cH]79)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)CCC[N]3(C)CCC4)[n]25.[Cl-]
• Title of publication: A new redox-responsive 14-membered tetraazamacrocycle with ferrocenylmethyl arms as receptor for sensing transition-metal ions
• Authors of publication: Costa, Judite; Delgado, Rita; Drew, Michael G. B.; Félix, Vitor; Saint-Maurice, André
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 12
• Pages of publication: 1907
• a: 17.21 ± 0.02 Å
• b: 11.537 ± 0.016 Å
• c: 18.55 ± 0.02 Å
• α: 90°
• β: 95.43 ± 0.01°
• γ: 90°
• Cell volume: 3667 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2926
• Residual factor for significantly intense reflections: 0.1662
• Weighted residual factors for significantly intense reflections: 0.4149
• Weighted residual factors for all reflections included in the refinement: 0.463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.311
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No