Information card for entry 1550703

Structure parameters

• Formula: C49 H28 O
• Calculated formula: C49 H28 O
• SMILES: C12(c3c(ccc(c3)c3ccc4ccc5cccc6ccc3c4c56)c3c1cccc3)c1c(c3ccccc3cc1)Oc1c2ccc2ccccc12
• Title of publication: Supramolecular Steric Hindrance Effect on Morphologies and Photophysical Behaviors of Spirocyclic Aromatic Hydrocarbon Nanocrystals
• Authors of publication: Li, Yin-Xiang; Zhang, He; Yu, Mengna; Wang, Sha-Sha; Liu, Yi-Ran; Lin, Dongqing; Xie, Linghai; Lin, Zong-Qiong; Huang, Wei
• Journal of publication: Nanoscale
• Year of publication: 2019
• a: 15.5472 ± 0.0013 Å
• b: 12.2242 ± 0.001 Å
• c: 17.3652 ± 0.0015 Å
• α: 90°
• β: 94.315 ± 0.004°
• γ: 90°
• Cell volume: 3290.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.2057
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.2772
• Weighted residual factors for all reflections included in the refinement: 0.317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No