Information card for entry 1518099

Structure parameters

• Formula: C38.5 H20 Cl F10 N
• Calculated formula: C38.5 H20 Cl F10 N
• SMILES: ClCCl.Fc1c(c2c3n4c(c5c(c6cc(cc(c7c3cccc7)c46)C(C)(C)C)cccc5)c2c2c(F)c(F)c(F)c(F)c2F)c(F)c(F)c(F)c1F
• Title of publication: Polycyclic aromatic azomethine ylides: a unique entry to extended polycyclic heteroaromatics
• Authors of publication: Berger, Reinhard; Wagner, Manfred; Feng, Xinliang; Müllen, Klaus
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 436
• a: 12.6166 ± 0.0015 Å
• b: 16.35 ± 0.002 Å
• c: 16.738 ± 0.002 Å
• α: 87.227 ± 0.002°
• β: 75.478 ± 0.003°
• γ: 67.501 ± 0.003°
• Cell volume: 3083.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No