Information card for entry 7708433

Structure parameters

• Formula: C68 H40 F8 Fe N4
• Calculated formula: C68 H40 F8 Fe N4
• SMILES: [Fe]123456789[c]%10(C(=c%11n%12c%13nc(cc%13c(c%13c(F)cccc%13F)c%12cc%11)=C(c%11[nH]c(cc%11Cc%11c(F)cccc%11F)C(=c%11nc(C(c%12ccccc%12)[c]%121[cH]6[cH]5[cH]8[cH]2%12)cc%11)c1c(F)cccc1F)c1c(F)cccc1F)c1ccccc1)[cH]3[cH]7[cH]9[cH]4%10
• Title of publication: Structural isolation of NIR absorbing ferrocenyl bridged N-confused fused expanded phlorin, N-confused porphodimethene and the π-extended corrorin isomer: synthesis and characterization
• Authors of publication: Chakraborty, Buddhadeb; Sahoo, Sumit; Narayansamy, Raja; Usharani, Dandamudi; Rath, Harapriya
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 10.8521 ± 0.0018 Å
• b: 17.56 ± 0.003 Å
• c: 17.76 ± 0.003 Å
• α: 118.145 ± 0.005°
• β: 93.156 ± 0.005°
• γ: 99.868 ± 0.005°
• Cell volume: 2903.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.73 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: 0.1055
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1804
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No