Information card for entry 4332233

Structure parameters

• Formula: C68 H104 Ca Ga2 N4 O4
• Calculated formula: C68 H104 Ca Ga2 N4 O4
• SMILES: C1=CN(c2c(cccc2C(C)C)C(C)C)[Ga](N1c1c(cccc1C(C)C)C(C)C)[Ca]([Ga]1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Synthesis, Structural Characterization, and Theoretical Studies of Complexes of Magnesium and Calcium with Gallium Heterocycles
• Authors of publication: Jones, Cameron; Mills, David P.; Platts, Jamie A.; Rose, Richard P.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 8
• Pages of publication: 3146 - 3148
• a: 13.191 ± 0.003 Å
• b: 18.529 ± 0.004 Å
• c: 14.323 ± 0.003 Å
• α: 90°
• β: 94.6 ± 0.03°
• γ: 90°
• Cell volume: 3489.5 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No