Information card for entry 8103190

Structure parameters

• Formula: C12 H24 B Cu F4 N5 O3
• Calculated formula: C12 H24 B Cu F4 N5 O3
• SMILES: [Cu]123([N](CC[NH2]1)(CC[NH2]2)CC[NH2]3)[n]1cccc(c1)C(=O)[O-].[B](F)(F)(F)[F-].O
• Title of publication: Crystal structure of (tris(2-aminoethyl)amine-N,N',N'')-(nicotinate-N)copper(II) tetrafluoroborate hydrate, [Cu(C6H18N4)(C6H4NO2)][BF4] • H2O
• Authors of publication: Mei-Ye Jia; Hong-Yu Zhou; Shuang-Yan Wang; Feng-Mei Nie
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 4
• Pages of publication: 608
• a: 15.1807 ± 0.0002 Å
• b: 8.4114 ± 0.0001 Å
• c: 28.6983 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3664.51 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No