Information card for entry 1513855

Structure parameters

• Formula: C58 H57 Ca2 N15 O8
• Calculated formula: C58 H57 Ca2 N15 O8
• SMILES: c1cccc2C=[N]3N=C(c4ccccc4)O[Ca]4563([n]12)([n]1ccccc1C=[N]4N=C(c1ccccc1)[O]5[Ca]1234([n]5ccccc5C=[N]1N=C(c1ccccc1)[O]63)([n]1ccccc1C=[N]2N=C(c1ccccc1)O4)[OH2])[OH2].C(#N)C.C(#N)C.C(#N)C.O.O
• 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: 12.8935 ± 0.0013 Å
• b: 14.4392 ± 0.0014 Å
• c: 18.0468 ± 0.0018 Å
• α: 92.81 ± 0.002°
• β: 107.021 ± 0.002°
• γ: 114.714 ± 0.002°
• Cell volume: 2861 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.2651
• Residual factor for significantly intense reflections: 0.1083
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No