Information card for entry 7227181

Structure parameters

• Formula: C15 H12.33 N2 O1.17
• Calculated formula: C15 H12 N2 O1.1667
• Title of publication: Growing single crystals of small molecules by thermal recrystallization, a viable option even for minute amounts of material?
• Authors of publication: Nievergelt, Philipp P.; Spingler, Bernhard
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 1
• Pages of publication: 142
• a: 35.2832 ± 0.0009 Å
• b: 35.2832 ± 0.0009 Å
• c: 5.20165 ± 0.00013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5608 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No