Information card for entry 7232296

Structure parameters

• Chemical name: 1-hydroxypyrene
• Formula: C16 H10 O
• Calculated formula: C16 H10 O
• Title of publication: Crystal morphology fixed by interplay of π-stacking and hydrogen bonds – the case of 1-hydroxypyrene
• Authors of publication: Gajda, Roman; Domański, Mateusz A.; Malinska, Maura; Makal, Anna
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 11
• Pages of publication: 1701
• a: 13.7629 ± 0.0005 Å
• b: 4.53229 ± 0.00013 Å
• c: 16.5628 ± 0.0005 Å
• α: 90°
• β: 89.962 ± 0.003°
• γ: 90°
• Cell volume: 1033.15 ± 0.06 ų
• Cell temperature: 122 ± 3 K
• Ambient diffraction temperature: 122 ± 3 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No