Information card for entry 4516493

Structure parameters

• Formula: C9.5 H10 N O5.5
• Calculated formula: C9.5 H10 N O5.5
• Title of publication: N-Oxide as a Proton Accepting Group in Multicomponent Crystals: X-ray and Theoretical Studies on New p-Nitropyridine-N-oxide Co-Crystals
• Authors of publication: Rybarczyk-Pirek, Agnieszka J.; Łukomska-Rogala, Marlena; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 5802
• a: 9.492 ± 0.0002 Å
• b: 9.1828 ± 0.0003 Å
• c: 23.0451 ± 0.0005 Å
• α: 90°
• β: 94.702 ± 0.002°
• γ: 90°
• Cell volume: 2001.92 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No