Information card for entry 7119337

Structure parameters

• Formula: C32 H23 N5 Ni
• Calculated formula: C32 H23 N5 Ni
• SMILES: C1(=c2ccc3c4ccc5C(=c6ccc7c8ccc1n8[Ni]([n]23)(n45)[n]67)c1ccccc1)c1ccc(cc1)N(C)C
• Title of publication: Enhancing the low-energy absorption band and charge mobility of antiaromatic Ni(II) norcorroles by their substituent effects.
• Authors of publication: Yoshida, Takuya; Sakamaki, Daisuke; Seki, Shu; Shinokubo, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1112 - 1115
• a: 14.9222 ± 0.001 Å
• b: 10.1071 ± 0.0007 Å
• c: 16.9856 ± 0.0011 Å
• α: 90°
• β: 111.902 ± 0.002°
• γ: 90°
• Cell volume: 2376.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0351
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No