Information card for entry 7015810

Structure parameters

• Formula: C34 H17 Cl3 F10 N4
• Calculated formula: C34 H17 Cl3 F10 N4
• SMILES: c12ccc(C(c3ccc(=C(c4ccc(C(=c5ccc1n5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)n3)(C)C)[nH]2.C(Cl)(Cl)Cl
• Title of publication: Structure and spectroscopic characterization of free base and metal complexes of 5,5-dimethyl-10,15-bis(pentafluorophenyl)isocorrole.
• Authors of publication: Costa, Roshinee; Geier, 3rd, G Richard; Ziegler, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 4384 - 4386
• a: 9.2762 ± 0.0012 Å
• b: 11.2082 ± 0.0014 Å
• c: 14.9861 ± 0.0019 Å
• α: 90°
• β: 90.472 ± 0.002°
• γ: 90°
• Cell volume: 1558 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0792
• 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