Information card for entry 1503064

Structure parameters

• Common name: in manuscript 8a
• Chemical name: 3-[(E)-3-(4-Methoxyphenyl)-1-phenyl-3-pyrroliden-1-yl-prop-2-en-(E)-yliden]-1,3-dihydroindol-2-one
• Formula: C29 H27.33 Cl2.67 N2 O2
• Calculated formula: C29 H27.33 Cl2.67 N2 O2
• SMILES: O=C1Nc2c(C\1=C(\C=C(\N1CCCC1)c1ccc(OC)cc1)c1ccccc1)cccc2.ClC(Cl)Cl
• Title of publication: Unusual solid-state luminescent push-pull indolones: a general one-pot three-component approach.
• Authors of publication: D'Souza, Daniel M; Muschelknautz, Christian; Rominger, Frank; Müller, Thomas J J
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 15
• Pages of publication: 3364 - 3367
• a: 9.706 ± 0.001 Å
• b: 11.437 ± 0.001 Å
• c: 12.864 ± 0.001 Å
• α: 92.632 ± 0.002°
• β: 108.562 ± 0.002°
• γ: 103.893 ± 0.002°
• Cell volume: 1302.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No