Information card for entry 7122541

Structure parameters

• Formula: C112 H160 Ca2 N4 Na4 O10
• Calculated formula: C112 H160 Ca2 N4 Na4 O10
• SMILES: [Ca]1([N]2(C3=C([N]1(c1c(cccc1C(C)C)C(C)C)[Na][N]1([Ca]([N]([Na]2)(C2=C1c1c4c2cccc4ccc1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)c1c2c3cccc2ccc1)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1
• Title of publication: Ca(ii), Yb(ii) and Tm(iii) complexes with tri- and tetra-anions of 1,2-bis[(2,6-diisopropylphenyl)imino]acenaphthene.
• Authors of publication: Fedushkin, Igor L.; Lukina, Daria A.; Skatova, Alexandra A.; Lukoyanov, Anton N.; Cherkasov, Anton V.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 92
• Pages of publication: 12950 - 12953
• a: 13.0748 ± 0.0009 Å
• b: 13.2572 ± 0.0009 Å
• c: 15.9107 ± 0.001 Å
• α: 79.799 ± 0.001°
• β: 85.246 ± 0.001°
• γ: 69.146 ± 0.001°
• Cell volume: 2535.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No