Information card for entry 7033570

Structure parameters

• Formula: C66 H66 F10 N8 O4
• Calculated formula: C66 H66 F10 N8 O4
• SMILES: C1=Nc2c(cc(c(c2)C)C)N=Cc2ccc(C(c3ccc(C=Nc4c(cc(c(c4)C)C)N=Cc4ccc(C(c5ccc1[nH]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)[nH]3)c1c(c(c(c(c1F)F)F)F)F)[nH]2.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
• Title of publication: Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic Schiff-base dipyrromethanes.
• Authors of publication: Pankhurst, James R.; Cadenbach, Thomas; Betz, Daniel; Finn, Colin; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2066 - 2070
• a: 29.8511 ± 0.0018 Å
• b: 27.674 ± 0.002 Å
• c: 7.773 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6421.3 ± 0.9 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No