Information card for entry 1559744

Structure parameters

• Chemical name: bis-(6H-Benzo[c]chromen-6-one) pyrene
• Formula: C42 H26 O4
• Calculated formula: C42 H26 O4
• Title of publication: One class classification as a practical approach for accelerating π-π co-crystal discovery.
• Authors of publication: Vriza, Aikaterini; Canaj, Angelos B.; Vismara, Rebecca; Kershaw Cook, Laurence J.; Manning, Troy D.; Gaultois, Michael W.; Wood, Peter A.; Kurlin, Vitaliy; Berry, Neil; Dyer, Matthew S.; Rosseinsky, Matthew J.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1702 - 1719
• a: 8.295 ± 0.0005 Å
• b: 16.3146 ± 0.0011 Å
• c: 21.1379 ± 0.0018 Å
• α: 90°
• β: 91.514 ± 0.007°
• γ: 90°
• Cell volume: 2859.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1468
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.3306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No