Information card for entry 7220147

Structure parameters

• Formula: C48 H54 Ca N2 O2 P2 Se2
• Calculated formula: C48 H54 Ca N2 O2 P2 Se2
• SMILES: [Ca]12([Se]P(c3ccccc3)(c3ccccc3)=[N]1[C@@H](C)c1ccccc1)([Se]P(=[N]2[C@H](c1ccccc1)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: 13.0797 ± 0.001 Å
• b: 14.5246 ± 0.0008 Å
• c: 13.6284 ± 0.0014 Å
• α: 90°
• β: 117.984 ± 0.011°
• γ: 90°
• Cell volume: 2286.4 ± 0.4 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: 0.0455
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No