Information card for entry 7114016

Structure parameters

• Formula: C21 H21 Br2 Cu N5 O2
• Calculated formula: C21 H20 Br2 Cu N5 O2
• SMILES: Br[Cu]12(Br)[n]3ccccc3[C@@H](N1C(=O)c1[n]2c(ccc1)C(=O)N[C@@H](C)c1[nH+]cccc1)C
• Title of publication: Mononuclear‒dinuclear helicate interconversion of dibromo{N,N′-bis[(S)-1-2-(pyridyl)ethyl]pyridine-2,6-dicarboxamidate}copper(ii) via a deprotonation‒protonation processElectronic supplementary information (ESI) available: preparation of (R)- and (S)-PEPDAH2. See http://www.rsc.org/suppdata/cc/b2/b202700c/
• Authors of publication: Yano, Toshihiro; Tanaka, Rika; Nishioka, Takanori; Kinoshita, Isamu; Isobe, Kiyoshi; Wright, L. James; Collins, Terrence J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1396
• a: 10.716 ± 0.007 Å
• b: 11.405 ± 0.007 Å
• c: 17.92 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2190 ± 2 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.275
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No