Information card for entry 4350684

Structure parameters

• Common name: holmb01
• Chemical name: 3
• Formula: C51 H37 B Cl2 Co N6 O
• Calculated formula: C51 H37 B Cl2 Co N6 O
• SMILES: [Co]12(Oc3c(Cl)cccc3Cl)[n]3n([BH](n4[n]1c(cc4c1ccccc1)c1ccccc1)n1[n]2c(cc1c1ccccc1)c1ccccc1)c(cc3c1ccccc1)c1ccccc1
• Title of publication: Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding.
• Authors of publication: Machonkin, Timothy E.; Boshart, Monica D.; Schofield, Jeremy A.; Rodriguez, Meghan M.; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W.; Holland, Patrick L.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 9837 - 9848
• a: 10.2718 ± 0.0015 Å
• b: 30.796 ± 0.004 Å
• c: 13.4527 ± 0.0019 Å
• α: 90°
• β: 91.876 ± 0.003°
• γ: 90°
• Cell volume: 4253.2 ± 1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No