Information card for entry 7112190

Structure parameters

• Formula: C42 H30 Cl3 F3 N2 O3 S
• Calculated formula: C42 H30 Cl3 F3 N2 O3 S
• SMILES: ClC(Cl)Cl.S(=O)(=O)([O-])C(F)(F)F.[n+]1(c2c(c(C3=C(c4cccc5cccc3c45)C3c4ccccc4N(c4ccccc34)C)c3c1cccc3)cccc2)C
• Title of publication: Preparation and structure of acenaphthylene-1,2-diyldi(9-acridine) derivatives with a long C[double bond, length as m-dash]C bond
• Authors of publication: Takashi Takeda; Yasuto Uchimura; Hidetoshi Kawai; Ryo Katoono; Kenshu Fujiwara; Takanori Suzuki
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 3924
• a: 14.643 ± 0.004 Å
• b: 31.409 ± 0.008 Å
• c: 16.869 ± 0.005 Å
• α: 90°
• β: 105.429 ± 0.006°
• γ: 90°
• Cell volume: 7479 ± 4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.608
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No