Information card for entry 7204879

Structure parameters

• Common name: 4-ethynylbenzaldehyde
• Chemical name: 4-ethynylbenzaldehyde
• Formula: C9 H6 O
• Calculated formula: C9 H6 O
• SMILES: O=Cc1ccc(cc1)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: 7.0501 ± 0.0006 Å
• b: 8.9204 ± 0.0008 Å
• c: 10.799 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 679.15 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No