Information card for entry 1514562

Structure parameters

• Formula: C70.11 H51.07 Cl4.87 N8 O4.24 Zn2
• Calculated formula: C70.11 H51.07 Cl4.89 N8 O4.24 Zn2
• SMILES: C\1=C/COc2ccc(cc2)C2=c3ccc[n]3[Zn]345n6c2ccc6c2n6[Zn]783[n]3c(=C(c9ccc(OC1)cc9)c1ccc(c9n5c(C(=c5[n]4ccc5)c4ccc(cc4)OC/C=C/COc4ccc(C(=c5[n]8ccc5)c6cc2)cc4)cc9)n71)ccc3.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.CCO
• 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: 11.1564 ± 0.0002 Å
• b: 16.8638 ± 0.0004 Å
• c: 17.2397 ± 0.0004 Å
• α: 94.315 ± 0.0014°
• β: 93.4125 ± 0.0018°
• γ: 108.645 ± 0.0012°
• Cell volume: 3052.51 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1734
• Residual factor for significantly intense reflections: 0.1033
• Weighted residual factors for significantly intense reflections: 0.252
• Weighted residual factors for all reflections included in the refinement: 0.3404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No