Information card for entry 7150892

Structure parameters

• Formula: C40 H49 Cl N6 O2
• Calculated formula: C40 H49 Cl N6 O2
• SMILES: c1(ccc2c(c1)nc1c(c3c4ccccc4[nH]c3c3c1c1c(cccc1)[nH]3)n2)N(=O)=O.C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Synthesis and characterization of indolocarbazole-quinoxalines with flat rigid structure for sensing fluoride and acetate anions
• Authors of publication: Wang, Ting; Bai, Yu; Ma, Liang; Yan, Xiu-Ping
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 10
• Pages of publication: 1751 - 1755
• a: 10.0553 ± 0.0019 Å
• b: 13.715 ± 0.002 Å
• c: 15.384 ± 0.003 Å
• α: 64.024 ± 0.007°
• β: 80.245 ± 0.012°
• γ: 70.714 ± 0.01°
• Cell volume: 1799.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No