Information card for entry 1542780

Structure parameters

• Formula: C54 H42 N2 O8 Zn2
• Calculated formula: C54 H42 N2 O8 Zn2
• SMILES: [Zn]123([O]=C(O[Zn]([O]=C(O1)c1ccccc1)(OC(=[O]2)c1ccccc1)([O]=C(O3)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1)c1ccccc1)[n]1ccc(cc1)/C=C/c1ccccc1
• Title of publication: Second harmonic generation from the `centrosymmetric' crystals
• Authors of publication: Nalla, Venkatram; Medishetty, Raghavender; Wang, Yue; Bai, Zhaozhi; Sun, Handong; Wei, Ji.; Vittal, Jagadese J.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 317 - 321
• a: 24.746 ± 0.002 Å
• b: 12.2117 ± 0.001 Å
• c: 15.6525 ± 0.0013 Å
• α: 90°
• β: 109.192 ± 0.001°
• γ: 90°
• Cell volume: 4467.2 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No