Information card for entry 7120622

Structure parameters

• Formula: C74 H118 Ca2 I2 N4 O4
• Calculated formula: C74 H118 Ca2 I2 N4 O4
• SMILES: [Ca]12([O]3CCCC3)([O]3CCCC3)([N](c3c(cccc3C(C)C)C(C)C)=C(C(C)(C)C)N1c1c(cccc1C(C)C)C(C)C)[I][Ca]1([O]3CCCC3)([O]3CCCC3)([N](c3c(cccc3C(C)C)C(C)C)=C(C(C)(C)C)N1c1c(cccc1C(C)C)C(C)C)[I]2
• 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: 29.2848 ± 0.0009 Å
• b: 29.2848 ± 0.0009 Å
• c: 23.2122 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 17239.8 ± 0.8 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No