Information card for entry 4120440

Structure parameters

• Formula: C30 H16 Cu N6 O2
• Calculated formula: C30 H16 Cu N6 O2
• SMILES: N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N.[Cu]12([n]3cccc4cccc(c34)O1)[n]1cccc3cccc(c13)O2
• 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: 7.127 ± 0.005 Å
• b: 7.543 ± 0.005 Å
• c: 12.014 ± 0.005 Å
• α: 83.495 ± 0.005°
• β: 88.783 ± 0.005°
• γ: 67.724 ± 0.005°
• Cell volume: 593.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No