Information card for entry 4350686

Structure parameters

• Common name: holmb02
• Chemical name: 5
• Formula: C51 H37 B Cl2 N6 Ni O
• Calculated formula: C51 H37 B Cl2 N6 Ni O
• SMILES: [Ni]123([Cl]c4c(O1)c(Cl)ccc4)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)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: 12.3898 ± 0.0011 Å
• b: 14.2664 ± 0.0013 Å
• c: 15.4042 ± 0.0013 Å
• α: 63.969 ± 0.002°
• β: 84.152 ± 0.002°
• γ: 71.45 ± 0.002°
• Cell volume: 2317.2 ± 0.4 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No