Information card for entry 4127428

Structure parameters

• Formula: C33 H52 B Cu F4 N6 O0.5
• Calculated formula: C33 H52 B Cu F4 N6 O0.5
• SMILES: C1c2cccc3CN(Cc4cccc5C[N]1(C(C)(C)C)[Cu](=C1N(C=CN1C(C)C)C(C)C)([n]23)[n]45)C(C)(C)C.C1CCCO1.[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: 10.4878 ± 0.0002 Å
• b: 26.6111 ± 0.0006 Å
• c: 27.2827 ± 0.0006 Å
• α: 69.0039 ± 0.0007°
• β: 87.263 ± 0.0008°
• γ: 89.4717 ± 0.0008°
• Cell volume: 7100.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1098
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No