Information card for entry 1503112

Structure parameters

• Formula: C30 H21 N3 O6
• Calculated formula: C30 H21 N3 O6
• SMILES: O=N(=O)c1ccc(cc1)C(=O)Nc1c(c(NC(=O)c2ccccc2)ccc1)C#Cc1ccccc1C(=O)OC
• Title of publication: Designed molecular switches: controlling the conformation of benzamido-diphenylacetylenes.
• Authors of publication: Jones, Ian M.; Hamilton, Andrew D.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3651 - 3653
• a: 8.2637 ± 0.0011 Å
• b: 12.0452 ± 0.0017 Å
• c: 13.7503 ± 0.0019 Å
• α: 76.768 ± 0.003°
• β: 80.817 ± 0.003°
• γ: 69.691 ± 0.003°
• Cell volume: 1244.7 ± 0.3 ų
• Cell temperature: 223.1 K
• Ambient diffraction temperature: 223.3 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 significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No