Information card for entry 7237542

Structure parameters

• Chemical name: 16,20-dinitro-(3,4;8,9)-dibenzo-2,7-dioxa-5,10-diaza[4.4.4]propellane
• Formula: C18 H16 N4 O6
• Calculated formula: C18 H16 N4 O6
• Title of publication: Second harmonic generation in nonlinear optical crystals formed from propellane-type molecules
• Authors of publication: Miniewicz, Andrzej; Bartkiewicz, Stanislaw; Wojaczynska, Elzbieta; Galica, Tomasz; Zalesny, Robert; Jakubas, Ryszard
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 1255
• a: 6.8569 ± 0.0012 Å
• b: 16.734 ± 0.002 Å
• c: 7.414 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 850.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 30
• Hermann-Mauguin space group symbol: P n c 2
• Hall space group symbol: P 2 -2bc
• Residual factor for all reflections: 0.183
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.732
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No