Information card for entry 7223531

Structure parameters

• Chemical name: centrohexaindane
• Formula: C42 H25 Cl3
• Calculated formula: C42 H25 Cl3
• SMILES: C123C45c6ccccc6C61c1ccccc1C2(c1ccccc41)c1c(C3(c2c5cccc2)c2c6cccc2)cccc1.ClC(Cl)Cl
• Title of publication: Centrohexaindane: six benzene rings mutually fixed in three dimensions - solid-state structure and six-fold nitration.
• Authors of publication: Kuck, Dietmar; Linke, Jens; Teichmann, Lisa Christin; Barth, Dieter; Tellenbröker, Jörg; Gestmann, Detlef; Neumann, Beate; Stammler, Hans-Georg; Bögge, Hartmut
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 11722 - 11737
• a: 8.51239 ± 0.00019 Å
• b: 12.4653 ± 0.0002 Å
• c: 14.2625 ± 0.0002 Å
• α: 91.3139 ± 0.0014°
• β: 93.6817 ± 0.0015°
• γ: 101.235 ± 0.0017°
• Cell volume: 1480.35 ± 0.05 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No