Information card for entry 2201340

Structure parameters

• Chemical name: 2,4-Bis(3,3-dimethyl-1-octylindolin-2-ylidenemethyl)cyclobutenediylio-1,3- diolate
• Formula: C42 H56 N2 O2
• Calculated formula: C42 H56 N2 O2
• SMILES: CCCCCCCCN1c2ccccc2C(/C1=C/C1=C([O-])C(C1=O)=CC1=[N+](CCCCCCCC)c2c(C1(C)C)cccc2)(C)C
• Title of publication: 2,4-Bis(3,3-dimethyl-1-octylindolin-2-ylidenemethyl)cyclobutenediylio-1,3-diolate
• Authors of publication: Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o1025 - o1027
• a: 9.2547 ± 0.0004 Å
• b: 16.2169 ± 0.0008 Å
• c: 12.2437 ± 0.0007 Å
• α: 90°
• β: 103.569 ± 0.002°
• γ: 90°
• Cell volume: 1786.28 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1698
• Residual factor for significantly intense reflections: 0.0696
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No