Information card for entry 1554219

Structure parameters

• Common name: 6a[ZnCl2]
• Chemical name: 6a[ZnCl2]
• Formula: C48 H58 Cl2 N2 O6 S2 Zn
• Calculated formula: C48 H58 Cl2 N2 O6 S2 Zn
• SMILES: c12c3c4c5c6c1c1c(c(c6sc5c(c(c4sc3c(c(c2[n]2c1c1cccc[n]1[Zn]2(Cl)Cl)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC
• Title of publication: Driving π-plane to π-bowl through lateral coordination at room temperature
• Authors of publication: Geng, Ruili; Hou, Xueqing; Sun, Yantao; Yan, Chaoxian; Wu, Yuewei; Zhang, Hao-Li; Shao, Xiangfeng
• Journal of publication: Materials Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 1456
• a: 15.7813 ± 0.0007 Å
• b: 32.2684 ± 0.0015 Å
• c: 9.0074 ± 0.0005 Å
• α: 90°
• β: 97.563 ± 0.002°
• γ: 90°
• Cell volume: 4547 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0656
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No