Information card for entry 4120445

Structure parameters

• Formula: C30 H16 Cu N6 O2
• Calculated formula: C30 H16 Cu N6 O2
• SMILES: C(#N)C(=C1C=CC(=C(C#N)C#N)C=C1)C#N.O1[Cu]2([n]3c4c1cccc4ccc3)[n]1c3c(cccc3ccc1)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: 7.9932 ± 0.0009 Å
• b: 8.2504 ± 0.0009 Å
• c: 9.749 ± 0.0011 Å
• α: 77.377 ± 0.001°
• β: 73.279 ± 0.001°
• γ: 77.9 ± 0.001°
• Cell volume: 593.4 ± 0.11 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 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: 0.0242
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No