Information card for entry 7042428

Structure parameters

• Formula: C96 H78 N22 O10 Zn2
• Calculated formula: C96 H78 N22 O10 Zn2
• Title of publication: A second-order nonlinear optical material with a 5-fold interpenetrating diamondoid framework based on two achiral precursors: spontaneous resolution to absolute chiral induction.
• Authors of publication: Shi, Zhenzhen; Qin, Ling; Zheng, Hegen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 4589 - 4594
• a: 9.3086 ± 0.0004 Å
• b: 21.1829 ± 0.0008 Å
• c: 21.456 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4230.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No