Information card for entry 7018647

Structure parameters

• Formula: C39 H47 B Cl Cu N7 O3
• Calculated formula: C39 H47 B Cl Cu N7 O3
• SMILES: [Cu]123(Cl)[N](CC[N]1=C1OCCN1)(CC[N]2=C1OCCN1)CC[N]3=C1OCCN1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, structure, and physical properties for a series of trigonal bipyramidal M(II)-Cl complexes with intramolecular hydrogen bonds.
• Authors of publication: Sickerman, Nathaniel S.; Park, Young Jun; Ng, Gary K.-Y.; Bates, Jefferson E.; Hilkert, Mark; Ziller, Joseph W.; Furche, Filipp; Borovik, A. S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 15
• Pages of publication: 4358 - 4364
• a: 11.4375 ± 0.0005 Å
• b: 20.0606 ± 0.0008 Å
• c: 15.748 ± 0.0006 Å
• α: 90°
• β: 96.257 ± 0.001°
• γ: 90°
• Cell volume: 3591.7 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No