Information card for entry 7036864

Structure parameters

• Formula: C66 H70 Ca N4 O4
• Calculated formula: C64 H70 Ca N4 O4
• SMILES: [Ca]12([n]3cccc3C=[N]1C(c1ccccc1)(c1ccccc1)c1ccccc1)([n]1cccc1C=[N]2C(c1ccccc1)(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Group 1 and group 2 metal complexes supported by a bidentate bulky iminopyrrolyl ligand: synthesis, structural diversity, and ε-caprolactone polymerization study.
• Authors of publication: Kottalanka, Ravi K.; Harinath, A.; Rej, Supriya; Panda, Tarun K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 19865 - 19879
• a: 11.185 ± 0.018 Å
• b: 13.42 ± 0.02 Å
• c: 18.43 ± 0.03 Å
• α: 90°
• β: 104.24 ± 0.02°
• γ: 90°
• Cell volume: 2681 ± 7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1713
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No