Information card for entry 7204877

Structure parameters

• Common name: 1-methoxy-4-ethynylbenzene
• Chemical name: 1-methoxy-4-ethynylbenzene
• Formula: C9 H8 O
• Calculated formula: C9 H8 O
• SMILES: O(c1ccc(cc1)C#C)C
• Title of publication: Crystal engineering with p-substituted 4-ethynylbenzenes using the C?H?O supramolecular synthon
• Authors of publication: Dai, Chaoyang; Yuan, Zheng; Collings, Jonathan C.; Fasina, Tolulope M.; Thomas, Rhodri Ll.; Roscoe, Karl P.; Stimson, Lorna M.; Yufit, Dmitry S.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B.
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 32
• Pages of publication: 184
• a: 14.027 ± 0.005 Å
• b: 6.124 ± 0.002 Å
• c: 17.047 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1464.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No