Information card for entry 2311911

Structure parameters

• Common name: 1-ethynyl-2-nitro-4,5-dipropoxybenzene
• Formula: C14 H17 N O4
• Calculated formula: C14 H17 N O4
• SMILES: O=N(=O)c1c(cc(OCCC)c(OCCC)c1)C#C
• Title of publication: Unexpected beauty and diversity in the structures of three homologous 4,5-dialkoxy-1-ethynyl-2-nitrobenzenes: the subtle interplay between intermolecular C-H...O hydrogen bonds and alkyl chain length.
• Authors of publication: Oburn, Shalisa M.; Bosch, Eric
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 814 - 819
• a: 26.6774 ± 0.0016 Å
• b: 26.6774 ± 0.0016 Å
• c: 10.3451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6376.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No