Information card for entry 7220149

Structure parameters

• Formula: C48 H53 N2 O2 P2 Se2 Sr
• Calculated formula: C48 H53 N2 O2 P2 Se2 Sr
• SMILES: [Sr]12([Se]=P(N1[C@@H](C)c1ccccc1)(c1ccccc1)c1ccccc1)([Se]=P(c1ccccc1)([N]2[C@@H](C)c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Chiral Alkaline Earth Metal Complexes Having M‒Se Direct Bond (M = Mg, Ca, Sr, Ba): Syntheses, Structures and e-Caprolactone Polymerisation
• Authors of publication: Panda, Tarun Kanti Kanti; Kottalanka, Ravi K.; Harinath, A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 12.4934 ± 0.0006 Å
• b: 14.6187 ± 0.0007 Å
• c: 13.9134 ± 0.0006 Å
• α: 90°
• β: 115.041 ± 0.005°
• γ: 90°
• Cell volume: 2302.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No