Information card for entry 4316950

Structure parameters

• Formula: C6 H18 Br3 Cu N3 O
• Calculated formula: C6 H18 Br3 Cu N3 O
• SMILES: Br[Cu]1(Br)(Br)[NH2]C2(C[NH]1CC[NH2+]C2)C.O
• Title of publication: Facially Coordinating Triamine Ligands with a Cyclic Backbone: Some Structure-Stability Correlations
• Authors of publication: Christian Neis; David Petry; Alexandre Demangeon; Bernd Morgenstern; Dirk Kuppert; Jochen Huppert; Stefan Stucky; Kaspar Hegetschweiler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 10092 - 10107
• a: 7.7322 ± 0.0001 Å
• b: 11.6715 ± 0.0002 Å
• c: 14.4729 ± 0.0003 Å
• α: 90°
• β: 93.796 ± 0.001°
• γ: 90°
• Cell volume: 1303.26 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No