Information card for entry 4064119

Structure parameters

• Formula: C60 H80 Ca K2 N4 O
• Calculated formula: C60 H80 Ca K2 N4 O
• SMILES: [K+].[K+].O1CCCC1.N1(c2c(cccc2C(C)C)C(C)C)[Ca]2(N(C(=C1C)C)c1c(cccc1C(C)C)C(C)C)N(c1c(cccc1C(C)C)C(C)C)C(C)(=C(C)N2c1c(cccc1C(C)C)C(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: 11.188 ± 0.003 Å
• b: 35.056 ± 0.01 Å
• c: 16.275 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6383 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.2055
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1362
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No