Information card for entry 4026828

Structure parameters

• Formula: C24 H10 N2
• Calculated formula: C24 H10 N2
• SMILES: c12ccncc2C#CC#Cc2c(ccnc2)C#Cc2c(cccc2)C#C1
• Title of publication: Electronic, Spectroscopic, and Ion-Sensing Properties of a Dehydro[m]pyrido[14]- and [15]annulene Isomer Library
• Authors of publication: Paul N. W. Baxter; Abdelaziz Al Ouahabi; Jean-Paul Gisselbrecht; Lydia Brelot; Alexandre Varnek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 126 - 142
• a: 20.283 ± 0.0009 Å
• b: 11.0569 ± 0.0008 Å
• c: 7.3888 ± 0.0004 Å
• α: 90°
• β: 100.988 ± 0.003°
• γ: 90°
• Cell volume: 1626.69 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No