Information card for entry 1514563

Structure parameters

• Formula: C32 H24 Br2 N4 Ni
• Calculated formula: C32 H24 Br2 N4 Ni
• SMILES: BrCc1ccc(cc1)C1=c2ccc[n]2[Ni]2([n]3cccc3=C(c3cccn23)c2ccc(cc2)CBr)n2c1ccc2
• Title of publication: Two double helical modes of bidipyrrin‒ZnII complexes
• Authors of publication: Maeda, Hiromitsu; Nishimura, Takuma; Akuta, Ryo; Takaishi, Kazuto; Uchiyama, Masanobu; Muranaka, Atsuya
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1204
• a: 12.324 ± 0.005 Å
• b: 8.833 ± 0.003 Å
• c: 25.104 ± 0.011 Å
• α: 90°
• β: 94.105 ± 0.014°
• γ: 90°
• Cell volume: 2725.8 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0665
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No