Information card for entry 2311913

Structure parameters

• Common name: 1-ethynyl-2-nitro-4,5-bis-pentoxybenzene
• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: O=N(=O)c1c(cc(OCCCCC)c(OCCCCC)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: 4.57 ± 0.004 Å
• b: 9.415 ± 0.008 Å
• c: 20.968 ± 0.018 Å
• α: 94.003 ± 0.012°
• β: 90.758 ± 0.012°
• γ: 93.435 ± 0.011°
• Cell volume: 898.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1465
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2308
• Weighted residual factors for all reflections included in the refinement: 0.2621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No