Information card for entry 1548223

Structure parameters

• Formula: C53.66667 H31.66667 Cl2 Cu N4
• Calculated formula: C53.6667 H31.6667 Cl2 Cu N4
• SMILES: [Cu]123n4c5c6[n]3c(=C(c3[n]1c(=C(c1[n]2c(=C(c4c2c5cccc2)c2ccccc2)c2ccccc12)c1ccccc1)c1ccccc31)c1ccccc1)c1ccccc61.ClC(Cl)Cl
• Title of publication: Modulation of the molecular spintronic properties of adsorbed copper corroles
• Authors of publication: Fan Wu; Jie Liu; Puneet Mishra; Tadahiro Komeda; John Mack; Yi Chang; Nagao Kobayashi; Zhen Shen
• Journal of publication: Nature Communications
• Year of publication: 2015
• Journal volume: 6
• Pages of publication: 7547
• a: 35.403 ± 0.003 Å
• b: 18.9578 ± 0.0014 Å
• c: 23.171 ± 0.003 Å
• α: 90°
• β: 130.29 ± 0.003°
• γ: 90°
• Cell volume: 11862 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No