Information card for entry 7004024

Structure parameters

• Formula: C25 H20 Cl N7 O
• Calculated formula: C25 H20 Cl N7 O
• SMILES: Clc1nc(nc(OCCn2nc(c3ncccc3)cc2)n1)N(c1ccccc1)c1ccccc1
• Title of publication: A copper complex bearing a TEMPO moiety as catalyst for the aerobic oxidation of primary alcohols
• Authors of publication: Lu, Zhengliang; Costa, José Sánchez; Roubeau, Olivier; Mutikainen, Ilpo; Turpeinen, Urho; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3567 - 3573
• a: 26.644 ± 0.005 Å
• b: 8.9425 ± 0.0018 Å
• c: 19.223 ± 0.004 Å
• α: 90°
• β: 97.61 ± 0.03°
• γ: 90°
• Cell volume: 4539.8 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.065
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No