Information card for entry 7220151

Structure parameters

• Formula: C48 H54 Ba N2 O2 P2 Se2
• Calculated formula: C48 H54 Ba N2 O2 P2 Se2
• SMILES: [Ba]12([Se]P(c3ccccc3)(c3ccccc3)=[N]1[C@@H](C)c1ccccc1)([Se]P(c1ccccc1)(c1ccccc1)=[N]2[C@@H](C)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: 12.5571 ± 0.0003 Å
• b: 14.6478 ± 0.0003 Å
• c: 14.0913 ± 0.0004 Å
• α: 90°
• β: 115.305 ± 0.003°
• γ: 90°
• Cell volume: 2343.17 ± 0.12 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: 0.0543
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No