Information card for entry 7057733

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: 11.3155 ± 0.0009 Å
• b: 9.7527 ± 0.0005 Å
• c: 14.2477 ± 0.0011 Å
• α: 90°
• β: 111.746 ± 0.003°
• γ: 90°
• Cell volume: 1460.43 ± 0.18 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No