Information card for entry 7236773

Structure parameters

• Formula: C180 H131 Cl0 N4 S0
• Calculated formula: C180 H131.007 N4
• Title of publication: NIR mechanochromic behaviours of a tetracyanoethylene-bridged hexa-peri-hexabenzocoronene dimer and trimer through dissociation of C‒C bonds
• Authors of publication: Oda, Kazuma; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 22
• Pages of publication: 5310
• a: 22.5096 ± 0.0006 Å
• b: 23.769 ± 0.0006 Å
• c: 33.7136 ± 0.0006 Å
• α: 95.064 ± 0.002°
• β: 98.276 ± 0.002°
• γ: 110.727 ± 0.002°
• Cell volume: 16504.7 ± 0.7 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.162
• Residual factor for significantly intense reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.2599
• Weighted residual factors for all reflections included in the refinement: 0.2915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No