Information card for entry 7715563

Structure parameters

• Formula: C72 H42 Fe2 N6 O6
• Calculated formula: C72 H42 Fe2 N6 O6
• SMILES: [Fe]12345Oc6c(c7c(cc6)cccc7)C=[N]3[N]3[Fe]67(Oc8c9C(=[N]7[N]4=Cc4c(O1)ccc1c4cccc1)C=Cc1c9c(cc8)ccc1)(Oc1c(c4c(cc1)cccc4)C=[N]6[N]5=C1c4c(O2)ccc2c4c(ccc2)C=C1)Oc1c2C=3C=Cc3c2c(cc1)ccc3
• Title of publication: Designing one-compartment H₂O₂ fuel cell using electroactive phenalenyl-based [Fe₂(hnmh-PLY)₃] complex as the cathode material.
• Authors of publication: Kamboj, Nisha; Dey, Ayan; Birara, Sunita; Majumder, Moumita; Sengupta, Srijan; Metre, Ramesh K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 7152 - 7162
• a: 13.2008 ± 0.0016 Å
• b: 15.706 ± 0.002 Å
• c: 16.0595 ± 0.0017 Å
• α: 81.353 ± 0.004°
• β: 77.826 ± 0.004°
• γ: 67.397 ± 0.004°
• Cell volume: 2995.9 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1027
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No