Information card for entry 2238040

Structure parameters

• Chemical name: 2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3<i>H</i>-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate
• Formula: C28 H26 Cl6 N2 O2
• Calculated formula: C28 H26 Cl6 N2 O2
• SMILES: C1(=O)C(=C([O-])C1=CC1C(c2ccccc2[NH+]=1)(C)C)C=C1C(C)(C)c2ccccc2N1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: 2-[(3,3-Dimethylindolin-2-ylidene)methyl]-4-[(3,3-dimethyl-3<i>H</i>-indol-1-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate chloroform disolvate
• Authors of publication: Smith, Graham; Lynch, Daniel E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o786 - o787
• a: 20.427 ± 0.0011 Å
• b: 13.5433 ± 0.0005 Å
• c: 11.4259 ± 0.0005 Å
• α: 90°
• β: 109.561 ± 0.005°
• γ: 90°
• Cell volume: 2978.5 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes