Information card for entry 7013535

Structure parameters

• Formula: C74 H144 B2 Cr6 N12 O16
• Calculated formula: C74 H92 B2 Cr6 N12 O16
• SMILES: [BH]12n3c(C(C)C)cc([n]3[Cr]3([OH2])(O[Cr](O[Cr](O[Cr]45([OH2])(O[Cr](O[Cr](O3)(=O)=O)(=O)=O)[n]3c(cc(C(C)C)n3[BH](n3c(cc(C(C)C)[n]43)C(C)C)n3c(cc(C(C)C)[n]53)C(C)C)C(C)C)(=O)=O)(=O)=O)([n]3c(cc(C(C)C)n13)C(C)C)[n]1c(cc(C(C)C)n21)C(C)C)C(C)C.CCCCC.CCCCC.CCCCC.CCCCC
• 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: 11.7618 ± 0.0004 Å
• b: 16.9666 ± 0.0003 Å
• c: 24.6837 ± 0.0004 Å
• α: 90°
• β: 103.783 ± 0.003°
• γ: 90°
• Cell volume: 4784 ± 0.2 ų
• Cell temperature: 213 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 significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No