Information card for entry 4512332

Structure parameters

• Formula: C17.5 H16 Cl N O4
• Calculated formula: C17.5 H16 Cl N O4
• Title of publication: Molecular-Shape-Dependent Luminescent Behavior of Dye Aggregates: Bent versus Linear Benzocoumarins
• Authors of publication: Moon, Hyunsoo; Xuan, Qui Pham; Kim, Dokyoung; Kim, Yonghwi; Park, Jae Woo; Lee, Chong Han; Kim, Hyeong-Ju; Kawamata, Ayano; Park, Soo Young; Ahn, Kyo Han
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6613
• a: 33.9859 ± 0.0006 Å
• b: 7.2091 ± 0.0001 Å
• c: 12.3233 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3019.3 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No