Information card for entry 4078038

Structure parameters

• Common name: complex-2
• Formula: C84 H136 Ba2 I2 K2 N4 O8
• Calculated formula: C84 H136 Ba2 I2 K2 N4 O8
• SMILES: [Ba]123([I]([K]4([O]5CCCC5)([O]5CCCC5)[N]1(C=C[N]24c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[Ba]12([I]3[K]3([O]4CCCC4)([O]4CCCC4)[N]1(C=C[N]23c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Dianion and Monoanion Ligation of 1,4-Diaza-1,3-butadiene to Barium, Strontium, and Calcium
• Authors of publication: Panda, Tarun K.; Kaneko, Hiroshi; Michel, Olaf; Pal, Kuntal; Tsurugi, Hayato; Törnroos, Karl W.; Anwander, Reiner; Mashima, Kazushi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3178
• a: 12.789 ± 0.005 Å
• b: 20.362 ± 0.005 Å
• c: 17.377 ± 0.005 Å
• α: 90°
• β: 94.277 ± 0.005°
• γ: 90°
• Cell volume: 4513 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1248
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.2287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No