Information card for entry 1529468

Structure parameters

• Formula: C20 H17 N3
• Calculated formula: C20 H17 N3
• SMILES: N(c1cc2ccc(cc2cc1)/C=C/C=C/C=C(C#N)C#N)(C)C
• Title of publication: Highly Sensitive Near-Infrared Fluorophores for in Vivo Detection of Amyloid-β Plaques in Alzheimer's Disease.
• Authors of publication: Fu, Hualong; Cui, Mengchao; Zhao, Liu; Tu, Peiyu; Zhou, Kaixiang; Dai, Jiapei; Liu, Boli
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2015
• Journal volume: 58
• Journal issue: 17
• Pages of publication: 6972 - 6983
• a: 17.171 ± 0.005 Å
• b: 7.611 ± 0.002 Å
• c: 25.394 ± 0.008 Å
• α: 90°
• β: 95.737 ± 0.004°
• γ: 90°
• Cell volume: 3302.1 ± 1.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.116
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.1788
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No