Information card for entry 4516787

Structure parameters

• Common name: Tris(3,4,7,8-tetramethyl-1,10-phenanthroline)nickel(II) ditetraphenylborate
• Chemical name: 'Tris(3,4,7,8-tetramethyl-1,10-phenanthroline)nickel(II) ditetraphenylborate'
• Formula: C102 H100 B2 N6 Ni O2
• Calculated formula: C102 H100 B2 N6 Ni O2
• SMILES: [Ni]123([n]4cc(c(c5c4c4[n]1cc(c(C)c4cc5)C)C)C)([n]1cc(c(c4ccc5c(c(C)c[n]2c5c14)C)C)C)[n]1cc(c(c2ccc4c([n]3cc(c4C)C)c12)C)C.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O=C(C)C
• Title of publication: Catalytic Hydroxylation of Polyethylenes.
• Authors of publication: Bunescu, Ala; Lee, Sunwoo; Li, Qian; Hartwig, John F.
• Journal of publication: ACS central science
• Year of publication: 2017
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 895 - 903
• a: 12.6909 ± 0.0005 Å
• b: 16.3914 ± 0.001 Å
• c: 20.9924 ± 0.0009 Å
• α: 81.335 ± 0.004°
• β: 76.622 ± 0.004°
• γ: 80.613 ± 0.004°
• Cell volume: 4162.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.1297
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No