Information card for entry 1574887

Structure parameters

• Formula: C21 H13 N3 O2
• Calculated formula: C21 H13 N3 O2
• Title of publication: Isomer-dependent reactivity in the solid state: topochemical [4 + 4] <i>vs.</i> [4 + 2] cycloaddition reactions.
• Authors of publication: Lal, Anu; Sureshan, Kana M.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 29
• Pages of publication: 13496 - 13502
• a: 3.8447 ± 0.0002 Å
• b: 12.8869 ± 0.0008 Å
• c: 30.8271 ± 0.0016 Å
• α: 90°
• β: 92.189 ± 0.002°
• γ: 90°
• Cell volume: 1526.25 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 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: 0.0452
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No