Information card for entry 7106826

Structure parameters

• Formula: C44 H36 Cl6 O8
• Calculated formula: C44 H36 Cl6 O8
• SMILES: c12c(cccc1)c(c1c(c2C#Cc2cc(C(=O)OCC)cc(C(=O)OCC)c2)cccc1)C#Cc1cc(C(=O)OCC)cc(C(=O)OCC)c1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Supramolecular polymer for explosives sensing: role of H-bonding in enhancement of sensitivity in the solid state
• Authors of publication: Bappaditya Gole; Sankarasekaran Shanmugaraju; Arun Kumar Bar; Partha Sarathi Mukherjee
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10046
• a: 9.0622 ± 0.0006 Å
• b: 10.4386 ± 0.0006 Å
• c: 13.4203 ± 0.0013 Å
• α: 96.907 ± 0.007°
• β: 106.55 ± 0.007°
• γ: 114.877 ± 0.004°
• Cell volume: 1061.1 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2434
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.686
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No