Information card for entry 7120621

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(C(C)(C)C)=Nc2c(cccc2C(C)C)C(C)C)[CH]2(c3ccccc3)=[CH]1(c1ccccc1)[Ca]2N(c1c(C(C)C)cccc1C(C)C)C(C(C)(C)C)=Nc1c(cccc1C(C)C)C(C)C.c1ccccc1.c1ccccc1.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: 14.43516 ± 0.00013 Å
• b: 10.43114 ± 0.00011 Å
• c: 27.6902 ± 0.0003 Å
• α: 90°
• β: 100.763 ± 0.001°
• γ: 90°
• Cell volume: 4096.11 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No