Information card for entry 4064120

Structure parameters

• Formula: C60 H88 Ca N4 Na2 O4
• Calculated formula: C60 H88 Ca N4 Na2 O4
• SMILES: [Ca]12([N]3([Na]([N]1(C(=C3C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C)[N]1([Na]([N]2(C(=C1C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1)c1c(cc(cc1C)C)C
• Title of publication: Calcium Complexes of Noninnocent α-Diimine Ligands
• Authors of publication: Liu, Yanyan; Zhao, Yanxia; Yang, Xiao-Juan; Li, Shaoguang; Gao, Jing; Yang, Peiju; Xia, Yana; Wu, Biao
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 6
• Pages of publication: 1599
• a: 24.336 ± 0.003 Å
• b: 10.3217 ± 0.0012 Å
• c: 24.188 ± 0.003 Å
• α: 90°
• β: 104.722 ± 0.004°
• γ: 90°
• Cell volume: 5876.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1781
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.2128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No