Information card for entry 7109977

Structure parameters

• Formula: C39 H35 Cl3 N2 O2
• Calculated formula: C39 H35 Cl3 N2 O2
• SMILES: ClC(Cl)Cl.O=C1N(c2ccc(C#Cc3ccccc3C#Cc3ccc(N(C(=O)c4ccc1cc4)CCCC)cc3)cc2)CCCC
• Title of publication: A C3-symmetric chiroptical molecular propeller based on hexakis(phenylethynyl)benzene with a threefold terephthalamide: stereospecific propeller generation through the cooperative transmission of point chiralities on the host and guest upon complexation
• Authors of publication: Ryo Katoono; Hidetoshi Kawai; Masakazu Ohkita; Kenshu Fujiwar; Takanori Suzuki
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10352
• a: 9.379 ± 0.003 Å
• b: 24.518 ± 0.007 Å
• c: 14.931 ± 0.004 Å
• α: 90°
• β: 94.889 ± 0.005°
• γ: 90°
• Cell volume: 3421 ± 1.7 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 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 significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No