Information card for entry 4123346

Structure parameters

• Formula: C36 H39 Cl Co N16 O4
• Calculated formula: C36 H39 Cl Co N16 O4
• SMILES: [Co]123([N](Cc4[n]2nn(c4)Cc2ccccc2)(Cc2[n]3nn(c2)Cc2ccccc2)Cc2[n]1nn(Cc1ccccc1)c2)N=N#N.Cl(=O)(=O)(=O)[O-].CC#N.C(#N)C.C(#N)C
• Title of publication: The Ligand Field of the Azido Ligand: Insights into Bonding Parameters and Magnetic Anisotropy in a Co(II)-Azido Complex.
• Authors of publication: Schweinfurth, David; Sommer, Michael G.; Atanasov, Mihail; Demeshko, Serhiy; Hohloch, Stephan; Meyer, Franc; Neese, Frank; Sarkar, Biprajit
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 5
• Pages of publication: 1993 - 2005
• a: 11.2764 ± 0.0015 Å
• b: 11.6829 ± 0.0017 Å
• c: 16.883 ± 0.003 Å
• α: 94.091 ± 0.003°
• β: 100.732 ± 0.003°
• γ: 113.868 ± 0.003°
• Cell volume: 1971.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0789
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No