Information card for entry 7220671

Structure parameters

• Formula: C28 H36 B2 N4 O2 S4 Sr
• Calculated formula: C28 H36 B2 N4 O2 S4 Sr
• SMILES: [Sr]12([S]=c3cccc[n]3[BH2]n3ccccc3=[S]1)([S]=c1cccc[n]1[BH2]n1ccccc1=[S]2)([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: 11.0091 ± 0.0012 Å
• b: 11.72 ± 0.0009 Å
• c: 14.443 ± 0.004 Å
• α: 90°
• β: 119.4 ± 0.016°
• γ: 90°
• Cell volume: 1623.5 ± 0.6 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: 0.0494
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No