Information card for entry 7030389

Structure parameters

• Formula: C38 H48 Ca N2 O3 P2 Se2
• Calculated formula: C38 H48 Ca N2 O3 P2 Se2
• SMILES: [Se]1[Ca]23([Se]P(=[N]2CC[N]3=P1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Bis(phosphinoselenoic amides) as versatile chelating ligands for alkaline earth metal (Mg, Ca, Sr and Ba) complexes: syntheses, structure and ε-caprolactone polymerisation.
• Authors of publication: Kottalanka, Ravi K.; Adimulam, Harinath; Bhattacharjee, Jayeeta; Vignesh Babu, H.; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8757 - 8766
• a: 9.8642 ± 0.001 Å
• b: 13.4955 ± 0.0012 Å
• c: 16.8868 ± 0.0012 Å
• α: 106.675 ± 0.007°
• β: 101.705 ± 0.008°
• γ: 106.697 ± 0.009°
• Cell volume: 1960.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.2324
• Weighted residual factors for all reflections included in the refinement: 0.2537
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No