Information card for entry 7132956

Structure parameters

• Formula: C43 H43 N2 O2
• Calculated formula: C43 H43 N2 O2
• SMILES: O1c2c(N(c3c1cc1ccccc1c3)c1c3c(cc4Oc5c(Nc14)cc(cc5)C(C)(C)C)cccc3)cc(cc2)C(C)(C)C.CCCCCC
• 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: 12.3589 ± 0.0003 Å
• b: 12.8455 ± 0.0003 Å
• c: 22.1587 ± 0.0004 Å
• α: 79.4344 ± 0.0017°
• β: 87.2227 ± 0.0016°
• γ: 87.6319 ± 0.0019°
• Cell volume: 3452.24 ± 0.13 ų
• Cell temperature: 99 K
• Ambient diffraction temperature: 99 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No