Information card for entry 1551641

Structure parameters

• Chemical name: Bis(acetone-κO)-1,4,8,11-tetraazacyclotetradecane Copper(II) Ditetraphenylborate Acetone Disolvate
• Formula: C70 H88 B2 Cu N4 O4
• Calculated formula: C70 H88 B2 Cu N4 O4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1[NH]2CC[NH]3CCC[NH]4[Cu]23[NH](CC1)CC4.O=C(C)C.O=C(C)C.CC(=O)C.CC(=O)C
• Title of publication: Crystal Structure of Bis(acetone-<i>&kappa;</i><i>O</i>)-1,4,8,11-tetraazacyclotetradecane Copper(II) Ditetraphenylborate Acetone Disolvate
• Authors of publication: MATSUI, Chihiro; OKAWARA, Toru; NAGAMURA, Toshihiko; TAKEHARA, Kenji
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2015
• Journal volume: 31
• Journal issue: 0
• Pages of publication: 53
• a: 12.2123 ± 0.0015 Å
• b: 12.5684 ± 0.0016 Å
• c: 12.9841 ± 0.0016 Å
• α: 100.526 ± 0.002°
• β: 107.424 ± 0.0019°
• γ: 116.156 ± 0.0019°
• Cell volume: 1587.4 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No