Information card for entry 4120443

Structure parameters

• Formula: C30 H16 Cu N6 O2
• Calculated formula: C30 H16 Cu N6 O2
• SMILES: c1c2O[Cu]3([n]4c2c(cc1)ccc4)[n]1c2c(cccc2ccc1)O3.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
• Title of publication: Oriented Single-Crystal-to-Single-Crystal Phase Transition with Dramatic Changes in the Dimensions of Crystals.
• Authors of publication: Liu, Guangfeng; Liu, Jie; Liu, Yang; Tao, Xutang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 2
• Pages of publication: 590 - 593
• a: 7.9548 ± 0.0011 Å
• b: 8.2408 ± 0.0012 Å
• c: 9.7333 ± 0.0014 Å
• α: 77.482 ± 0.001°
• β: 73.031 ± 0.001°
• γ: 77.695 ± 0.001°
• Cell volume: 588.05 ± 0.15 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0231
• Residual factor for significantly intense reflections: 0.0229
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No