Information card for entry 7714658

Structure parameters

• Formula: C27 H29 B Br Co N9 O3
• Calculated formula: C27 H29 B Br Co N9 O3
• SMILES: [Br-].[Co]12345[N](O[B](O[N]2=C(c2[n]3[nH]cc2)C)(O[N]4=C(c2[n]5[nH]cc2)C)c2ccccc2)=C(c2[n]1[nH]cc2)C.c1ccccc1
• 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: 8.25 ± 0.0016 Å
• b: 13.319 ± 0.003 Å
• c: 14.251 ± 0.003 Å
• α: 89.48 ± 0.03°
• β: 74.35 ± 0.03°
• γ: 76.82 ± 0.03°
• Cell volume: 1465.9 ± 0.6 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0857
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No