Information card for entry 7220146

Structure parameters

• Formula: C48 H54 Ca N2 O2 P2 Se2
• Calculated formula: C48 H54 Ca N2 O2 P2 Se2
• SMILES: [Ca]12([Se]P(=[N]1[C@@H](c1ccccc1)C)(c1ccccc1)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: 13.0607 ± 0.0005 Å
• b: 14.5382 ± 0.0005 Å
• c: 13.6308 ± 0.0006 Å
• α: 90°
• β: 118.032 ± 0.005°
• γ: 90°
• Cell volume: 2284.57 ± 0.19 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: 0.0359
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No