Information card for entry 4078039

Structure parameters

• Common name: complex-3
• Formula: C74 H110 Ba2 I2 N4 O4
• Calculated formula: C74 H110 Ba2 I2 N4 O4
• SMILES: c1ccccc1.[Ba]12([N](=CC=[N]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)([O]2CCCC2)([O]2CCCC2)[I][Ba]2([I]1)([N](=CC=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([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: 11.4776 ± 0.0011 Å
• b: 12.6463 ± 0.0012 Å
• c: 15.0886 ± 0.0014 Å
• α: 91.955 ± 0.008°
• β: 100.815 ± 0.007°
• γ: 115.211 ± 0.007°
• Cell volume: 1930.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No