Information card for entry 2311912

Structure parameters

• Chemical name: 1,2-dibutoxy-4-ethynyl-5-nitrobenzene
• Formula: C16 H21 N O4
• Calculated formula: C16 H21 N O4
• SMILES: O=N(=O)c1c(cc(OCCCC)c(OCCCC)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: 8.5209 ± 0.0005 Å
• b: 18.0914 ± 0.001 Å
• c: 9.9579 ± 0.0005 Å
• α: 90°
• β: 97.967 ± 0.001°
• γ: 90°
• Cell volume: 1520.24 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No