Information card for entry 7714655

Structure parameters

• Formula: C18 H17 B Cl Co N9 O3
• Calculated formula: C18 H17 B Cl Co N9 O3
• SMILES: [Co]12345[N](O[B](O[N]2=Cc2[n]3[nH]cc2)(O[N]4=Cc2[n]5[nH]cc2)c2ccccc2)=Cc2[n]1[nH]cc2.[Cl-]
• Title of publication: Effects of solvatomorphism, the nature of a chelating ligand synthon and a counterion on the single crystal XRD structure and SMM properties of paramagnetic monocapped cobalt(II) tris-pyrazoloximates.
• Authors of publication: Belova, Svetlana A.; Belov, Alexander S.; Danshina, Anastasia A.; Zubavichus, Yan V.; Aleshin, Dmitriy Yu; Pavlov, Alexander A.; Efimov, Nikolay N.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 1482 - 1491
• a: 9.1009 ± 0.0007 Å
• b: 14.2006 ± 0.001 Å
• c: 16.7978 ± 0.0012 Å
• α: 90°
• β: 100.58 ± 0.002°
• γ: 90°
• Cell volume: 2134 ± 0.3 ų
• Cell temperature: 120.15 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No