Information card for entry 1518931

Structure parameters

• Formula: C37.5 H4 Br8 Cl F15 N4
• Calculated formula: C37.5 H4 Br8 Cl F15 N4
• SMILES: Brc1c2[nH]c(c1Br)C(=c1[nH]c(c(Br)c1Br)=C(c1[nH]c(c(Br)c1Br)C(=c1nc2c(Br)c1Br)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Molecular structures of free-base corroles: nonplanarity, chirality, and enantiomerization.
• Authors of publication: Capar, Jan; Conradie, Jeanet; Beavers, Christine M.; Ghosh, Abhik
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 14
• Pages of publication: 3452 - 3457
• a: 21.7652 ± 0.0008 Å
• b: 20.7937 ± 0.0008 Å
• c: 17.9564 ± 0.0007 Å
• α: 90°
• β: 95.343 ± 0.002°
• γ: 90°
• Cell volume: 8091.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.6199 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No