Information card for entry 7220670

Structure parameters

• Formula: C14 H18 B N2 Na O S2
• Calculated formula: C14 H18 B N2 Na O S2
• SMILES: [Na+].S=c1n([BH2]n2c(=S)cccc2)cccc1.O1CCCC1
• 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: 7.4416 ± 0.0004 Å
• b: 11.0214 ± 0.0007 Å
• c: 20.0676 ± 0.0013 Å
• α: 83.276 ± 0.005°
• β: 86.959 ± 0.005°
• γ: 86.536 ± 0.005°
• Cell volume: 1629.82 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2244
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No