Information card for entry 7101441

Structure parameters

• Formula: C44 H43 B N4 Ni O3
• Calculated formula: C44 H41 B N4 Ni O3
• SMILES: [Ni]123(OC(=O)C)([OH2])[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: 31.474 ± 0.007 Å
• b: 14.028 ± 0.004 Å
• c: 9.3475 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4127.2 ± 1.7 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0958
• 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