Information card for entry 7013533

Structure parameters

• Formula: C54 H95 B2 Cl Cr2 N12 O3
• Calculated formula: C54 H95 B2 Cl Cr2 N12 O3
• SMILES: [Cr]12345([Cr]6(Cl)([OH]1)([OH]2)([OH]3)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1nc(cc1C(C)C)C(C)C)n1[n]6c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]4c(cc1C(C)C)C(C)C)n1[n]5c(cc1C(C)C)C(C)C
• 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: 13.621 ± 0.001 Å
• b: 20.116 ± 0.002 Å
• c: 12.0553 ± 0.0008 Å
• α: 97.853 ± 0.006°
• β: 97.743 ± 0.005°
• γ: 75.816 ± 0.002°
• Cell volume: 3154.7 ± 0.4 ų
• Cell temperature: 213 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.1755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No