Information card for entry 4064118

Structure parameters

• Formula: C60 H88 Ca2 Cl2 N4 O4
• Calculated formula: C60 H88 Ca2 Cl2 N4 O4
• SMILES: [Ca]12([N](=C(C(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)([O]1CCCC1)[Cl][Ca]1([Cl]2)([N](=C(C(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)([O]1CCCC1)[O]1CCCC1
• 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: 25.9938 ± 0.0011 Å
• b: 12.4388 ± 0.0004 Å
• c: 20.2351 ± 0.0006 Å
• α: 90°
• β: 107.827 ± 0.002°
• γ: 90°
• Cell volume: 6228.5 ± 0.4 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: 0.1065
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1441
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No