Information card for entry 7126379

Structure parameters

• Formula: C20 H18 N2 O5
• Calculated formula: C20 H18 N2 O5
• Title of publication: Unprecedented morphology control of gas phase cocrystal growth using multi zone heating and tailor made additives.
• Authors of publication: O'Malley, Ciarán; Erxleben, Andrea; Kellehan, Seamus; McArdle, Patrick
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 42
• Pages of publication: 5657 - 5660
• a: 10.0493 ± 0.0006 Å
• b: 12.6674 ± 0.0011 Å
• c: 14.606 ± 0.0013 Å
• α: 79.358 ± 0.007°
• β: 80.034 ± 0.006°
• γ: 89.938 ± 0.006°
• Cell volume: 1798.9 ± 0.3 ų
• Cell temperature: 300 ± 0.2 K
• Ambient diffraction temperature: 300 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2271
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No