Information card for entry 7240680

Structure parameters

• Formula: C54 H54 Fe2 N6 O12
• Calculated formula: C54 H53 Fe2 N6 O12
• SMILES: [Fe]12345[N]([N]6[Fe]78([N]([N]2=Cc2c(O4)c(OCC)ccc2)=Cc2c(O7)c(OCC)ccc2)(Oc2c(C=[N]8[N]5=Cc4c(O3)c(OCC)ccc4)cccc2OCC)Oc2c(C=6)cccc2OCC)=Cc2c(O1)c(OCC)ccc2
• Title of publication: Exploring a new dinuclear Fe(iii) complex for the fixation of atmospheric CO2 and optical recognition of nano-molar levels of Zn2+ ions
• Authors of publication: Taniya, Seikh; Khanra, Somnath; Ta, Sabyasachi; Chatterjee, Sudeshna; Salam, Noor; Das, Debasis
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 37
• Pages of publication: 22284 - 22290
• a: 14.8885 ± 0.0007 Å
• b: 15.0825 ± 0.0006 Å
• c: 15.1336 ± 0.0006 Å
• α: 104.859 ± 0.003°
• β: 104.285 ± 0.003°
• γ: 117.418 ± 0.003°
• Cell volume: 2639 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1708
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1602
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No