Information card for entry 1513852

Structure parameters

• Formula: C26 H30 Ca Cl2 N8 O
• Calculated formula: C26 H30 Ca Cl2 N8 O
• SMILES: c1cccc2[n]1[Ca]134([N](=Cc5cccc[n]15)N2)([n]1ccccc1N[N]3=Cc1cccc[n]41)(Cl)Cl.CCOCC
• Title of publication: A light-induced reversible phase separation and its coupling to a dynamic library of imines
• Authors of publication: Vantomme, Ghislaine; Hafezi, Nema; Lehn, Jean-Marie
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 1475
• a: 13.9231 ± 0.0009 Å
• b: 13.4981 ± 0.0009 Å
• c: 15.7366 ± 0.0007 Å
• α: 90°
• β: 104.682 ± 0.003°
• γ: 90°
• Cell volume: 2860.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No