Information card for entry 2016056

Structure parameters

• Chemical name: 2,12-Dichloro-10,20-diphenyl-5,7,15,17-tetrahydro-6<i>H</i>,16<i>H</i>- dibenzo[d,l][1,9,2,6,10,14]dioxotetraazacyclohexadecine-6,16-dione dioxane solvate
• Formula: C34 H30 Cl2 N4 O6
• Calculated formula: C34 H30 Cl2 N4 O6
• SMILES: C1COCCO1.O=C1CO/N=C(c2ccccc2)\c2cc(Cl)ccc2NC(=O)CO/N=C(\c2c(N1)ccc(c2)Cl)c1ccccc1
• Title of publication: 2,12-Dichloro-10,20-diphenyl-5,7,15,17-tetrahydro-6<i>H</i>,16<i>H</i>-dibenzo[<i>d</i>,<i>l</i>][1,9,2,6,10,14]dioxotetraazacyclohexadecine-6,16-dione dioxane solvate as a potential macrocyclic hexadentate ligand
• Authors of publication: Khrustalev, Victor N.; Komissarov, Eugene A.; Kulikov, Oleg V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o374 - o377
• a: 9.6834 ± 0.0006 Å
• b: 14.296 ± 0.0008 Å
• c: 22.297 ± 0.0013 Å
• α: 92.389 ± 0.002°
• β: 99.896 ± 0.003°
• γ: 92.476 ± 0.002°
• Cell volume: 3034.1 ± 0.3 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0725
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes