Information card for entry 1547744

Structure parameters

• Formula: C66 H42 Cl6 N8 Ni2 S2
• Calculated formula: C66 H42 Cl6 N8 Ni2 S2
• SMILES: [Ni]1234[Ni]567n8c9c%10[n]7c(=C(c7n6c(c6[n]5c(=C(c8cc9)c5ccccc5)cc6)cc7)c5ccccc5)c(SC/C=C/CSc5c6n4c(c5)c4[n]3c(=C(c3n2c(cc3)c2[n]1c(cc2)=C6c1ccccc1)c1ccccc1)cc4)c%10.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Stacked antiaromatic porphyrins
• Authors of publication: Ryo Nozawa; Hiroko Tanaka; Won-Young Cha; Yongseok Hong; Ichiro Hisaki; Soji Shimizu; Ji-Young Shin; Tim Kowalczyk; Stephan Irle; Dongho Kim; Hiroshi Shinokubo
• Journal of publication: Nature Communications
• Year of publication: 2016
• Journal volume: 7
• Pages of publication: 13620
• a: 24.768 ± 0.0002 Å
• b: 13.8476 ± 0.0001 Å
• c: 33.0065 ± 0.0003 Å
• α: 90°
• β: 99.5763 ± 0.0004°
• γ: 90°
• Cell volume: 11162.7 ± 0.16 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.8 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No