Information card for entry 4038794

Structure parameters

• Formula: C41 H48 N4 O
• Calculated formula: C41 H48 N4 O
• SMILES: C1(/C(C(=C1[O-])/C=C/1[C@@](c2ccccc2N1CCCC)(C)CCC)=C(C#N)C#N)=C\C1[C@@](c2c(cccc2)[N+]=1CCCC)(C)CCC
• Title of publication: Chiroptical Properties of Indolenine Squaraines with a Stereogenic Center at Close Proximity.
• Authors of publication: Selby, Joshua; Holzapfel, Marco; Lombe, Blaise Kimbadi; Schmidt, David; Krause, Ana-Maria; Würthner, Frank; Bringmann, Gerhard; Lambert, Christoph
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12227 - 12242
• a: 12.5152 ± 0.0011 Å
• b: 8.1909 ± 0.0007 Å
• c: 18.3478 ± 0.0016 Å
• α: 90°
• β: 109.467 ± 0.002°
• γ: 90°
• Cell volume: 1773.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No