Information card for entry 7044879

Structure parameters

• Formula: C50.5 H57 Br4 Co2 N6 Na2 O14 S2
• Calculated formula: C50.5 H57 Br4 Co2 N6 Na2 O14 S2
• SMILES: [Co]1234([O]5[Na]67([O]3c3c(C=[N]2CC(C[N]1=Cc1c5c(OC)cc(c1)Br)(C)C)cc(cc3[O]6C)Br)([O](C(=[O]4)C)[Na]123([O]4[Co]56([N](=Cc8c4c(OC)cc(c8)Br)CC(C[N]5=Cc4c([O]16)c([O]2C)cc(c4)Br)(C)C)([O]=C([O]73)C)N=C=S)[OH]C)[OH]C)N=C=S
• Title of publication: Heteronuclear cobalt(iii)/sodium complexes with salen type compartmental Schiff base ligands: methylene spacer regulated variation in nuclearity.
• Authors of publication: Ghosh, Kousik; Harms, Klaus; Bauzá, Antonio; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 2
• Pages of publication: 331 - 347
• a: 10.5658 ± 0.0012 Å
• b: 19.155 ± 0.002 Å
• c: 15.1985 ± 0.0017 Å
• α: 90°
• β: 108.723 ± 0.004°
• γ: 90°
• Cell volume: 2913.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No