Information card for entry 1503065

Structure parameters

• Common name: in manuscript 8k
• Chemical name: 4-[(E)-1-[Hexyl-(4-methoxybenzyl)-amino]-3-[1-methansulfonyl-2-oxo-1,2-dihydroindol-(3E)-yliden]-3-(4-methoxyphenyl)-propenyl]-benzonitrile
• Formula: C40 H41 N3 O5 S
• Calculated formula: C40 H41 N3 O5 S
• SMILES: C1(=O)/C(=C(\C=C(\N(CCCCCC)Cc2ccc(cc2)OC)c2ccc(cc2)C#N)c2ccc(cc2)OC)c2c(N1S(=O)(=O)C)cccc2
• 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: 19.1627 ± 0.0007 Å
• b: 9.8124 ± 0.0004 Å
• c: 19.8246 ± 0.0008 Å
• α: 90°
• β: 97.067 ± 0.001°
• γ: 90°
• Cell volume: 3699.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No