Information card for entry 4127430

Structure parameters

• Formula: C55 H68 B Cu N6
• Calculated formula: C55 H68 B Cu 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.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 11.2381 ± 0.0002 Å
• b: 13.6876 ± 0.0002 Å
• c: 16.2529 ± 0.0003 Å
• α: 78.7901 ± 0.0007°
• β: 81.5124 ± 0.0007°
• γ: 87.161 ± 0.0007°
• Cell volume: 2424.95 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0386
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No