Information card for entry 7109560

Structure parameters

• Formula: C24 H12 Cl2 F3 N3
• Calculated formula: C24 H12 Cl2 F3 N3
• SMILES: Clc1cc2nc3n(c2cc1Cl)c(c1c([nH]c2c1cccc2)c3c1ccccc1)C(F)(F)F
• Title of publication: Benzimidazole-embedded N-fused aza-indacenes: synthesis and deprotonation-assisted optical detection of carbon dioxide
• Authors of publication: Masatoshi Ishida; Pyosang Kim; Jiyoung Choi; Juyoung Yoon; Dongho Kim; Jonathan L. Sessler
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6950
• a: 8.1864 ± 0.0012 Å
• b: 10.575 ± 0.002 Å
• c: 22.441 ± 0.004 Å
• α: 90°
• β: 91.64 ± 0.009°
• γ: 90°
• Cell volume: 1941.9 ± 0.6 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No