Information card for entry 4027724

Structure parameters

• Formula: C20 H10 Cl2 N2
• Calculated formula: C20 H10 Cl2 N2
• SMILES: c12c(ccc3c1c1c(cccc1)nc3Cl)c(Cl)nc1c2cccc1
• Title of publication: Synthesis and Structural Elucidation of Diversely Functionalized 5,10-Diaza[5]Helicenes
• Authors of publication: Deepali Waghray; Jing Zhang; Jeroen Jacobs; Wienand Nulens; Nikola Basarić; Luc Van Meervelt; Wim Dehaen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10176 - 10183
• a: 7.5929 ± 0.0003 Å
• b: 9.335 ± 0.0002 Å
• c: 21.6474 ± 0.0007 Å
• α: 96.007 ± 0.002°
• β: 90.54 ± 0.003°
• γ: 90.553 ± 0.003°
• Cell volume: 1525.78 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0402
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No