Information card for entry 7246007

Structure parameters

• Formula: C42 H42 Cd4 N6 O12 S2
• Calculated formula: C42 H42 Cd4 N6 O12 S2
• Title of publication: The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering
• Authors of publication: Majumdar, Dhrubajyoti; Roy, Sourav; Frontera, Antonio
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 55
• Pages of publication: 35860 - 35872
• a: 20.758 ± 0.006 Å
• b: 11.022 ± 0.003 Å
• c: 21.396 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4895 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No