Information card for entry 2012269

Structure parameters

• Chemical name: μ~2~-Peroxo-bis[trans-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate
• Formula: C74 H100 B2 Cl2 Co2 N8 O4
• Calculated formula: C74 H92 B2 Cl2 Co2 N8 O4
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1C[NH]2CC[NH]3[Co]42(OO[Co]256([NH]7CCC[NH]6CC[NH]5CCC[NH]2CC7)Cl)(Cl)[NH](CCC3)CC[NH]4C1.O=C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: μ-Peroxo-bis[<i>trans</i>-chloro(1,4,8,11-tetraazacyclotetradecane)cobalt(III)] bis(tetraphenylborate) diacetone solvate
• Authors of publication: Lewis, Gareth R.; Wilson, Claire
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: 1159 - 1161
• a: 15.293 ± 0.002 Å
• b: 12.5644 ± 0.0013 Å
• c: 18.225 ± 0.002 Å
• α: 90°
• β: 92.61 ± 0.002°
• γ: 90°
• Cell volume: 3498.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes