Information card for entry 4114332

Structure parameters

• Formula: C29 H53 Cl11 N4
• Calculated formula: C29 H53 Cl11 N4
• SMILES: [Cl-].[Cl-].ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.[NH+](=C1C(NCC(C)(C)C)=CC(=[NH+]CC(C)(C)C)C(NCC(C)(C)C)=C1)CC(C)(C)C
• Title of publication: Novel "Potentially Antiaromatic", Acidichromic Quinonediimines with Tunable Delocalization of Their 6π-Electron Subunits
• Authors of publication: Olivier Siri; Pierre Braunstein; Marie-Madeleine Rohmer; Marc Bénard; Richard Welter
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 13793 - 13803
• a: 15.0604 ± 0.0002 Å
• b: 14.9707 ± 0.0003 Å
• c: 19.7491 ± 0.0003 Å
• α: 90°
• β: 108.537 ± 0.001°
• γ: 90°
• Cell volume: 4221.71 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No