Information card for entry 7057732

Structure parameters

• Formula: C36 H32 N4 O4
• Calculated formula: C36 H32 N4 O4
• Title of publication: Covalent bond formation via a [2+2] cycloaddition reaction as a tool to alter thermal expansion parameters of organic co-crystals
• Authors of publication: Hutchins, Kristin M.; Unruh, Daniel K.; Groeneman, Ryan H.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 16460
• a: 11.3235 ± 0.0006 Å
• b: 9.7491 ± 0.0003 Å
• c: 14.2452 ± 0.0008 Å
• α: 90°
• β: 111.822 ± 0.002°
• γ: 90°
• Cell volume: 1459.9 ± 0.12 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No