Information card for entry 7004025

Structure parameters

• Formula: C25 H20 Cl N7 O
• Calculated formula: C25 H20 Cl N7 O
• SMILES: N(c1ccccc1)(c1ccccc1)c1nc(nc(n1)OCCn1nccc1c1ncccc1)Cl
• 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: 8.5 ± 0.002 Å
• b: 9.483 ± 0.002 Å
• c: 15.043 ± 0.003 Å
• α: 99.31 ± 0.03°
• β: 93.73 ± 0.03°
• γ: 102.4 ± 0.03°
• Cell volume: 1162.4 ± 0.5 ų
• Cell temperature: 373 ± 2 K
• Ambient diffraction temperature: 373 ± 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: 0.2916
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No