Information card for entry 7704050

Structure parameters

• Formula: C44 H37 Br4 F12 Fe N7 P2
• Calculated formula: C44 H37 Br4 F12 Fe N7 P2
• SMILES: Brc1ccc(cc1)[N]1=C(C)c2cccc3C(C)=[N](c4ccc(Br)cc4)[Fe]451([n]23)[N](=C(C)c1cccc(C(C)=[N]5c2ccc(Br)cc2)[n]41)c1ccc(Br)cc1.CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Zn-Templated synthesis of substituted (2,6-diimine)pyridine proligands and evaluation of their iron complexes as anolytes for flow battery applications.
• Authors of publication: Braun, Jason D.; Gray, Paul A.; Sidhu, Baldeep K.; Nemez, Dion B.; Herbert, David E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 16175 - 16183
• a: 17.9244 ± 0.0007 Å
• b: 17.557 ± 0.0007 Å
• c: 15.988 ± 0.0006 Å
• α: 90°
• β: 102.194 ± 0.002°
• γ: 90°
• Cell volume: 4917.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No