Information card for entry 2234448

Structure parameters

• Chemical name: Diaquabis(benzoato-κ<i>O</i>)bis[4,4,5,5-tetramethyl-2-(pyridin-4-yl- κ<i>N</i>)imidazoline-1-oxyl 3-oxide]cobalt(II)
• Formula: C38 H46 Co N6 O10
• Calculated formula: C38 H46 Co N6 O10
• SMILES: c1(ccccc1)C(=O)O[Co]([OH2])([n]1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)([n]1ccc(cc1)C1=N(=O)C(C([N]1=O)(C)C)(C)C)(OC(=O)c1ccccc1)[OH2]
• Title of publication: Diaquabis(benzoato-κ<i>O</i>)bis[4,4,5,5-tetramethyl-2-(pyridin-4-yl-κ<i>N</i>)imidazoline-1-oxyl 3-oxide]cobalt(II)
• Authors of publication: Wang, Kun-Miao; Zhou, Jie; Qian, Fen-Hua; Liu, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: m506
• a: 6.778 ± 0.001 Å
• b: 11.3381 ± 0.0013 Å
• c: 12.9109 ± 0.0015 Å
• α: 87.903 ± 0.002°
• β: 88.622 ± 0.002°
• γ: 79.088 ± 0.001°
• Cell volume: 973.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes