Information card for entry 7101442

Structure parameters

• Formula: C44 H41 B Co N4 O2
• Calculated formula: C44 H41 B Co N4 O2
• SMILES: [Co]123(OC(=O)C)[N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ni(II)(TPA) as an efficient catalyst for alkane hydroxylation with m-CPBA
• Authors of publication: Shinobu Itoh; Takayuki Nagataki; Yoshimitsu Tachi
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 38
• a: 11.103 ± 0.006 Å
• b: 13.01 ± 0.007 Å
• c: 13.255 ± 0.01 Å
• α: 97.54 ± 0.02°
• β: 104.24 ± 0.02°
• γ: 90.66 ± 0.018°
• Cell volume: 1838 ± 2 ų
• Cell temperature: 173.1 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: 0.0292
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No