Information card for entry 7243233

Structure parameters

• Formula: C22 H34 N2 O17 Zn
• Calculated formula: C22 H34 N2 O17 Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[O-]C(=O)C[n+]1ccc(c2cc[n+](CC(=O)[O-])cc2)cc1.[O-]C(=O)c1ccc(cc1)C(=O)[O-].O.O.O
• Title of publication: The modulation effect of pi‒pi interactions on the electronic and photochromic properties of viologen complexes containing N,N′-bis(carboxyethyl)-4,4′-bipyridinium
• Authors of publication: Zhao, Guozheng; Liu, Jinjian
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 40
• Pages of publication: 24500 - 24507
• a: 7.6374 ± 0.0003 Å
• b: 14.0781 ± 0.0007 Å
• c: 14.1339 ± 0.0008 Å
• α: 99.701 ± 0.004°
• β: 105.305 ± 0.004°
• γ: 99.451 ± 0.004°
• Cell volume: 1409.59 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No