Information card for entry 1559743

Structure parameters

• Chemical name: Pyrene 9,10-dicyanoanthracene
• Formula: C32 H18 N2
• Calculated formula: C32 H18 N2
• 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: 7.3505 ± 0.0004 Å
• b: 9.1897 ± 0.0006 Å
• c: 17.0347 ± 0.0011 Å
• α: 94.567 ± 0.006°
• β: 91.046 ± 0.005°
• γ: 113.509 ± 0.006°
• Cell volume: 1050.24 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0904
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No