Information card for entry 7132954

Structure parameters

• Formula: C40 H36 N2 O2
• Calculated formula: C40 H36 N2 O2
• SMILES: O1c2cc3ccccc3c(N3c4c(Oc5c3cc(cc5)C(C)(C)C)cc3ccccc3c4)c2Nc2cc(ccc12)C(C)(C)C
• Title of publication: Solvent-free synthesis and chiroptical properties of a C-N axially chiral cruciform dimer of benzo[<i>b</i>]phenoxazine.
• Authors of publication: Ishikawa, Shuhei; Sakamaki, Daisuke; Gon, Masayuki; Tanaka, Kazuo; Fujiwara, Hideki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 37
• Pages of publication: 4946 - 4949
• a: 12.0197 ± 0.0007 Å
• b: 12.0255 ± 0.0007 Å
• c: 13.0084 ± 0.0008 Å
• α: 87.125 ± 0.005°
• β: 64.484 ± 0.006°
• γ: 67.794 ± 0.006°
• Cell volume: 1556.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No