Information card for entry 7233286

Structure parameters

• Formula: C40 H28 N8 S2 Zn
• Calculated formula: C40 H28 N8 S2 Zn
• Title of publication: Structural versatility of the quasi-aromatic Möbius type zinc(ii)-pseudohalide complexes – experimental and theoretical investigations
• Authors of publication: Mitoraj, Mariusz P.; Afkhami, Farhad Akbari; Mahmoudi, Ghodrat; Khandar, Ali Akbar; Gurbanov, Atash V.; Zubkov, Fedor I.; Waterman, Rory; Babashkina, Maria G.; Szczepanik, Dariusz W.; Jena, Himanshu S.; Safin, Damir A.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 41
• Pages of publication: 23764
• a: 12.8146 ± 0.001 Å
• b: 20.5355 ± 0.0017 Å
• c: 13.4451 ± 0.0011 Å
• α: 90°
• β: 98.225 ± 0.001°
• γ: 90°
• Cell volume: 3501.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No