Information card for entry 7220672

Structure parameters

• Formula: C32 H44 B2 Ba N4 O3 S4
• Calculated formula: C32 H44 B2 Ba N4 O3 S4
• SMILES: [Ba]12([S]=c3n([BH2]n4ccccc4=[S]1)cccc3)([S]=c1n([BH2]n3ccccc3=[S]2)cccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Heavier Group 2 Metal Complexes with Flexible Scorpionate Ligand based on 2-Mercaptopyridine
• Authors of publication: Panda, Tarun Kanti Kanti; Naktode, Kishor; Mallik, Bhabani S.; Nayek, Hari Pada; Reddy, Th Dhileep
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 13.7544 ± 0.0007 Å
• b: 17.7876 ± 0.0006 Å
• c: 20.3426 ± 0.0006 Å
• α: 90°
• β: 132.543 ± 0.002°
• γ: 90°
• Cell volume: 3666.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No