Information card for entry 4322580

Structure parameters

• Formula: C44 H48 B2 N8 Ni O8
• Calculated formula: C44 H48 B2 N8 Ni O8
• SMILES: [BH2]1n2ccc([n]2[Ni]234([n]5c(ccn15)c1c(cc(cc1)OC)[O]3C)[n]1c(ccn1[BH2]n1ccc(c3c(cc(cc3)OC)[O]4C)[n]21)c1c(cc(cc1)OC)OC)c1c(OC)cc(cc1)OC
• Title of publication: N,O-Polydentate Scorpionate Ligands
• Authors of publication: Arnold L. Rheingold; Brian S. Haggerty; Louise M. Liable-Sands; Swiatoslaw Trofimenko
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 6306 - 6308
• a: 19.007 ± 0.0004 Å
• b: 8.7536 ± 0.0002 Å
• c: 25.3958 ± 0.0005 Å
• α: 90°
• β: 92.035 ± 0.001°
• γ: 90°
• Cell volume: 4222.68 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections: 0.1374
• Weighted residual factors for significantly intense reflections: 0.1031
• Goodness-of-fit parameter for all reflections: 1.896
• Goodness-of-fit parameter for significantly intense reflections: 1.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No