Information card for entry 7232280

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: 13.7934 ± 0.0004 Å
• b: 4.54536 ± 0.00012 Å
• c: 16.5872 ± 0.0005 Å
• α: 90°
• β: 89.979 ± 0.003°
• γ: 90°
• Cell volume: 1039.95 ± 0.05 ų
• Cell temperature: 179.97 ± 0.1 K
• Ambient diffraction temperature: 179.97 ± 0.1 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: 0.0473
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No