Information card for entry 7037788

Structure parameters

• Formula: C92 H84 Br6 Cu4 N20 O4
• Calculated formula: C92 H84 Br6 Cu4 N20 O4
• SMILES: Br[Cu]12([n]3c(cc(n3c3cc(nc[n]13)N1CCOCC1)c1ccccc1)c1ccccc1)[n]1c(cc(n1c1cc(nc[n]21)N1CCOCC1)c1ccccc1)c1ccccc1.Br[Cu]12[Br][Cu]1(Br)[Br]2.Br[Cu]12([n]3c(cc(n3c3cc(nc[n]13)N1CCOCC1)c1ccccc1)c1ccccc1)[n]1c(cc(n1c1cc(nc[n]21)N1CCOCC1)c1ccccc1)c1ccccc1
• Title of publication: Mixed-valence copper(i,ii) complexes with 4-(1H-pyrazol-1-yl)-6-R-pyrimidines: from ionic structures to coordination polymers.
• Authors of publication: Vinogradova, Katerina A.; Krivopalov, Viktor P.; Nikolaenkova, Elena B.; Pervukhina, Natalia V.; Naumov, Dmitrii Yu; Boguslavsky, Evgenii G.; Bushuev, Mark B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 2
• Pages of publication: 515 - 524
• a: 20.0008 ± 0.0005 Å
• b: 18.3973 ± 0.0004 Å
• c: 24.6565 ± 0.0007 Å
• α: 90°
• β: 95.092 ± 0.001°
• γ: 90°
• Cell volume: 9036.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No