Information card for entry 7709400

Structure parameters

• Formula: C88 H78 Cu4 I4 N18
• Calculated formula: C88 H78 Cu4 I4 N18
• SMILES: [I]1[Cu]2([I][Cu]12I)I.[Cu]12([n]3n(c(cc3C)C)c3[n]1c(cc(n3)c1ccccc1)c1ccccc1)[n]1n(c(cc1C)C)c1[n]2c(cc(n1)c1ccccc1)c1ccccc1.[Cu]12([n]3n(c(cc3C)C)c3[n]1c(cc(n3)c1ccccc1)c1ccccc1)[n]1n(c(cc1C)C)c1[n]2c(cc(n1)c1ccccc1)c1ccccc1.N#CC.N#CC
• Title of publication: Near-infrared emitting copper(i) complexes with a pyrazolylpyrimidine ligand: exploring relaxation pathways
• Authors of publication: Shekhovtsov, Nikita A.; Kokina, Tatyana E.; Vinogradova, Katerina A.; Panarin, Andrey Y.; Rakhmanova, Marianna I.; Naumov, Dmitry Y.; Pervukhina, Natalya V.; Nikolaenkova, Elena B.; Krivopalov, Viktor P.; Czerwieniec, Rafał; Bushuev, Mark B.
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.4392 ± 0.0004 Å
• b: 27.9531 ± 0.0009 Å
• c: 23.979 ± 0.0008 Å
• α: 90°
• β: 91.305 ± 0.001°
• γ: 90°
• Cell volume: 8335.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0475
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No