Information card for entry 7120620

Structure parameters

• Formula: C96 H122 Ca2 N4
• Calculated formula: C96 H122 Ca2 N4
• SMILES: [Ca]1(N(c2c(C(C)C)cccc2C(C)C)C(C23CC4CC(C2)CC(C3)C4)=Nc2c(cccc2C(C)C)C(C)C)[CH]2(c3ccccc3)=[CH]1(c1ccccc1)[Ca]2N(c1c(C(C)C)cccc1C(C)C)C(C12CC3CC(C1)CC(C2)C3)=Nc1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1
• Title of publication: Calcium stilbene complexes: structures and dual reactivity
• Authors of publication: Causero, Andrea; Elsen, Holger; Ballmann, Gerd; Escalona, Ana; Harder, Sjoerd
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 10.3795 ± 0.0003 Å
• b: 10.7062 ± 0.0004 Å
• c: 20.4813 ± 0.0004 Å
• α: 101.776 ± 0.002°
• β: 91.061 ± 0.002°
• γ: 115.639 ± 0.003°
• Cell volume: 1993.93 ± 0.12 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No