Information card for entry 7013532

Structure parameters

• Formula: C67 H114 B2 Cr2 N16 O
• Calculated formula: C67 H114 B2 Cr2 N16 O
• SMILES: [Cr]123([OH][Cr]45([n]6n(c(cc6C(C)C)C(C)C)[BH](n6[n]4c(cc6C(C)C)C(C)C)n4[n]5c(cc4C(C)C)C(C)C)[n]4n3c(cc4C(C)C)C(C)C)[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]2c(cc1C(C)C)C(C)C.N#CC.N#CC
• Title of publication: A peroxochromium complex, TpiPr2Cr(O2)2, obtained by oxidative dehydrative condensation between a dihydroxochromium complex and H2O2 [TpiPr2 = hydrotris(3,5-diisopropylpyrazolyl)borato]Electronic supplementary information (ESI) available: Atomic numbering schemes. See http://www.rsc.org/suppdata/dt/b3/b309762e/
• Authors of publication: Sugawara, Ken-ichiro; Hikichi, Shiro; Akita, Munetaka
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 22
• Pages of publication: 4346
• a: 14.7188 ± 0.0003 Å
• b: 21.615 ± 0.001 Å
• c: 13.427 ± 0.0008 Å
• α: 97.52 ± 0.006°
• β: 102.367 ± 0.003°
• γ: 108.213 ± 0.004°
• Cell volume: 3872.5 ± 0.3 ų
• Cell temperature: 213 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No