Information card for entry 1551673

Structure parameters

• Formula: C100 H74 F20 N8 S4
• Calculated formula: C100 H74 F20 N8 S4
• SMILES: c12cc(c(C(=c3c(cc(c4ccc(c5c(c(c(C(=c6c(cc(c7ccc1s7)n6)CCC)c1c(c(c(c(c1F)F)F)F)F)[nH]5)CCC)c1c(c5=C(c6c(cc(c7ccc(c8cc(c(=C(c9c(cc(c%10ccc(c1n5)s%10)[nH]9)CCC)c1c(c(c(c(c1F)F)F)F)F)n8)CCC)s7)[nH]6)CCC)c1c(c(c(c(c1F)F)F)F)F)CCC)s4)n3)CCC)c1c(c(c(c(c1F)F)F)F)F)[nH]2)CCC
• Title of publication: Crystal Structure of Bis[pentafluorophenyl[24]dithahexaphyrin(1.0.0.1.0.0)]
• Authors of publication: ISHIMARU, Yoshihiro; SHIBA, Haruaki; FUJIHARA, Takashi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2014
• Journal volume: 30
• Journal issue: 0
• Pages of publication: 33
• a: 17.755 ± 0.004 Å
• b: 21.58 ± 0.004 Å
• c: 25.6 ± 0.005 Å
• α: 90°
• β: 102.312 ± 0.003°
• γ: 90°
• Cell volume: 9583 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2094
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No