Information card for entry 1546808

Structure parameters

• Formula: C68 H58 B2 F8 Fe4 N14 O16
• Calculated formula: C68 H58 B2 F8 Fe4 N14 O16
• SMILES: [Fe]12345[O]6[Fe]789([O]%10[Fe]%11%12%13([O]=C(OC)c%14[n]%12c(C%10=N[N]8=C(c8c(O7)cccc8)C)ccc%14)[O]7[Fe]8%10%12(Oc%14ccccc%14C(=[N]%10N=C([O]18)c1[n]5c(ccc1)C(=[O]3)OC)C)Oc1ccccc1C(=[N]%12N=C7c1[n]%13c(C(=[O]%11)OC)ccc1)C)Oc1ccccc1C(=[N]9N=C6c1[n]4c(ccc1)C(=[O]2)OC)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Valence directed binding mode of [2 × 2] iron grids of an unsymmetrical picolinic hydrazone based ligand
• Authors of publication: Hossain, Sayed Muktar; Lakma, Avinash; Pradhan, Rabindra Nath; Demeshko, Serhiy; Singh, Akhilesh Kumar
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 37
• Pages of publication: 12612 - 12618
• a: 16.7707 ± 0.0016 Å
• b: 28.016 ± 0.003 Å
• c: 29.924 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14060 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1483
• Weighted residual factors for all reflections included in the refinement: 0.1767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No