Information card for entry 4026829

Structure parameters

• Formula: C24 H10 N2
• Calculated formula: C24 H10 N2
• SMILES: c12c(cccn2)C#CC#Cc2cccnc2C#Cc2ccccc2C#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: 7.9834 ± 0.0004 Å
• b: 19.6905 ± 0.0008 Å
• c: 11.172 ± 0.0004 Å
• α: 90°
• β: 113.113 ± 0.003°
• γ: 90°
• Cell volume: 1615.24 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No