Information card for entry 4038126

Structure parameters

• Common name: Fe(L8)
• Formula: C13 H20 Cl2 F6 N4 O6 S2
• Calculated formula: C13 H20 Cl2 F6 N4 O6 S2
• SMILES: Clc1cc2nc(c1)C[NH2+]CC[NH2+]CC[NH2+]C2.[Cl-].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of 12-Membered Tetra-aza Macrocyclic Pyridinophanes Bearing Electron-Withdrawing Groups.
• Authors of publication: Yepremyan, Akop; Mekhail, Magy A.; Niebuhr, Brian P.; Pota, Kristof; Sadagopan, Nishanth; Schwartz, Timothy M.; Green, Kayla N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4988 - 4998
• a: 11.471 ± 0.001 Å
• b: 7.8357 ± 0.0007 Å
• c: 24.225 ± 0.003 Å
• α: 90°
• β: 90.475 ± 0.003°
• γ: 90°
• Cell volume: 2177.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 7
• 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: 0.0437
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0641
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No