Information card for entry 4127431

Structure parameters

• Formula: C31 H48 B Cu F4 N6
• Calculated formula: C31 H48 B Cu F4 N6
• SMILES: [Cu]12([N]3(Cc4[n]1c(ccc4)CN(Cc1[n]2c(C3)ccc1)C(C)(C)C)C(C)(C)C)=C1N(C=CN1C(C)C)C(C)C.[B](F)(F)(F)[F-]
• Title of publication: Multicolor Organometallic Mechanophores for Polymer Imaging Driven by Exciplex Level Interactions.
• Authors of publication: Filonenko, Georgy A.; Sun, Dapeng; Weber, Manuela; Müller, Christian; Pidko, Evgeny A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 24
• Pages of publication: 9687 - 9692
• a: 10.7234 ± 0.0001 Å
• b: 45.5153 ± 0.0004 Å
• c: 14.3298 ± 0.0001 Å
• α: 90°
• β: 108.898 ± 0.0004°
• γ: 90°
• Cell volume: 6617.06 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No