Information card for entry 4116508

Structure parameters

• Common name: o-Cl-HABI
• Formula: C42 H28 Cl2 N4
• Calculated formula: C42 H28 Cl2 N4
• SMILES: Clc1c(c2nc(c(n2C2(N=C(C(=N2)c2ccccc2)c2ccccc2)c2c(Cl)cccc2)c2ccccc2)c2ccccc2)cccc1
• Title of publication: The First in Situ Direct Observation of the Light-Induced Radical Pair from a Hexaarylbiimidazolyl Derivative by X-ray Crystallography
• Authors of publication: Masaki Kawano; Tomokatsu Sano; Jiro Abe; Yuji Ohashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 8106 - 8107
• a: 16.7314 ± 0.0002 Å
• b: 17.3877 ± 0.0003 Å
• c: 46.0307 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13391.3 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No