Information card for entry 4339425

Structure parameters

• Common name: (DIPP-nacnac)CaCl.(THF)
• Formula: C66 H98 Ca2 Cl2 N4 O2
• Calculated formula: C66 H98 Ca2 Cl2 N4 O2
• SMILES: [Ca]12([Cl][Ca]3(N(C(=CC(=[N]3c3c(cccc3C(C)C)C(C)C)C)C)c3c(cccc3C(C)C)C(C)C)([O]3CCCC3)[Cl]2)([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1
• Title of publication: Big ligands for stabilization of small functionalities in calcium chemistry.
• Authors of publication: Ruspic, Christian; Harder, Sjoerd
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 24
• Pages of publication: 10426 - 10433
• a: 22.4227 ± 0.0013 Å
• b: 12.1193 ± 0.0007 Å
• c: 49.354 ± 0.003 Å
• α: 90°
• β: 94.15 ± 0.003°
• γ: 90°
• Cell volume: 13376.7 ± 1.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1074
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No