Information card for entry 7716127

Structure parameters

• Common name: Znbsdtbbpy
• Chemical name: ZnbmsabDTBBPY
• Formula: C26 H34 N4 O4 S2 Zn
• Calculated formula: C26 H34 N4 O4 S2 Zn
• SMILES: [Zn]12(N(S(=O)(=O)C)c3c(N1S(=O)(=O)C)cccc3)[n]1c(cc(cc1)C(C)(C)C)c1[n]2ccc(c1)C(C)(C)C
• Title of publication: Precursor molecules for 1,2-diamidobenzene containing cobalt(II), nickel(II) and zinc(II) complexes - synthesis and magnetic properties.
• Authors of publication: Hunger, David; Suhr, Simon; Bayer, Valentin; Albold, Uta; Frey, Wolfgang; Sarkar, Biprajit; van Slageren, Joris
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 23
• Pages of publication: 9852 - 9861
• a: 6.8118 ± 0.0004 Å
• b: 17.4551 ± 0.0009 Å
• c: 28.7818 ± 0.0017 Å
• α: 90°
• β: 95.371 ± 0.002°
• γ: 90°
• Cell volume: 3407.1 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No