Information card for entry 4303746

Structure parameters

• Common name: Xanthdim-Ca.THF
• Formula: C65 H76 Ca N4 O2
• Calculated formula: C65 H76 Ca N4 O2
• SMILES: c12c3cc(C(C)(C)C)cc1C(C)(C)c1cc(C(C)(C)C)cc(c1O2)C1=CN(c2c(c(ccc2)C)C)[Ca]2([O]3CCCC3)([N](=C1)c1c(c(ccc1)C)C)[N](c1c(c(ccc1)C)C)=CC3=C[N]2c1c(c(ccc1)C)C
• Title of publication: Peculiar Binding Modes of a Ligand with Two Adjacent β-Diiminato Binding Sites in Alkali and Alkaline-Earth Metal Chemistry
• Authors of publication: Dirk F.-J. Piesik; Peter Haack; Sjoerd Harder; Christian Limberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 11259 - 11264
• a: 13.414 ± 0.002 Å
• b: 15.571 ± 0.003 Å
• c: 15.92 ± 0.003 Å
• α: 106.18 ± 0.02°
• β: 112.26 ± 0.02°
• γ: 91.33 ± 0.02°
• Cell volume: 2924.3 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No