Information card for entry 4120441

Structure parameters

• Formula: C30 H16 Cu N6 O2
• Calculated formula: C30 H16 Cu N6 O2
• SMILES: N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.[Cu]12([n]3cccc4c3c(ccc4)O1)[n]1cccc3c1c(ccc3)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: 8.035 ± 0.0005 Å
• b: 8.2606 ± 0.0006 Å
• c: 9.7665 ± 0.0007 Å
• α: 77.26 ± 0.001°
• β: 73.554 ± 0.001°
• γ: 78.132 ± 0.001°
• Cell volume: 599.26 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No