Information card for entry 4133108

Structure parameters

• Formula: C14 H15 N O
• Calculated formula: C14 H15 N O
• SMILES: O=c1[nH]c2c(c(c1)CCCC=C)cccc2
• Title of publication: Preferential Photoreaction in a Porous Crystal, Metal-Macrocycle Framework: Pd^II-Mediated Olefin Migration over [2+2] Cycloaddition.
• Authors of publication: Yonezawa, Hirotaka; Tashiro, Shohei; Shiraogawa, Takafumi; Ehara, Masahiro; Shimada, Rintaro; Ozawa, Takeaki; Shionoya, Mitsuhiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 48
• Pages of publication: 16610 - 16614
• a: 7.9169 ± 0.0003 Å
• b: 19.429 ± 0.0009 Å
• c: 7.3475 ± 0.0003 Å
• α: 90°
• β: 98.185 ± 0.004°
• γ: 90°
• Cell volume: 1118.66 ± 0.08 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No