Information card for entry 7224952

Structure parameters

• Common name: korol
• Formula: C39 H15 Cl4 F15 N4
• Calculated formula: C39 H15 Cl4 F15 N4
• SMILES: ClCCl.ClCCl.Fc1c(F)c(F)c(F)c(C2c3ccc(n3)=C(c3c(F)c(F)c(F)c(F)c3F)c3[nH]c(c4[nH]c(cc4)C(=c4[nH]c=2cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c1F
• Title of publication: Chiral crystals from porphyrinoids possessing a very low racemization barrier
• Authors of publication: Śniechowska, Justyna; Paluch, Piotr; Bujacz, Grzegorz; Górecki, Marcin; Frelek, Jadwiga; Gryko, Daniel T.; Potrzebowski, Marek J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3561
• a: 7.2006 ± 0.0001 Å
• b: 16.7077 ± 0.0001 Å
• c: 30.1005 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3621.25 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No