Information card for entry 7152236

Structure parameters

• Chemical name: Cyclo-bis-(urea-3,6-dichlorocarbazole)[TBA-acetate]
• Formula: C62 H90 Cl4 N8 O6
• Calculated formula: C62 H92 Cl4 N8 O6
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.O=C([O-])C.Clc1cc2c3[nH]c4c2cc(cc4NC(=O)Nc2c4c(cc(c2)Cl)c2c([nH]4)c(cc(c2)Cl)NC(=O)Nc3c1)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C(=O)C
• Title of publication: Fluorogenic sensing of CH(3)CO(2)(-) and H(2)PO(4)(-) by ditopic receptor through conformational change.
• Authors of publication: Ahmed, Nisar; Suresh, Vangaru; Shirinfar, Bahareh; Geronimo, Inacrist; Bist, Amita; Hwang, In-Chul; Kim, Kwang S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 2094 - 2100
• a: 8.8875 ± 0.0011 Å
• b: 13.7511 ± 0.0017 Å
• c: 15.0665 ± 0.0019 Å
• α: 64.753 ± 0.002°
• β: 77.356 ± 0.003°
• γ: 74.412 ± 0.002°
• Cell volume: 1592.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1184
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No