Information card for entry 7056036

Structure parameters

• Formula: C24 H18 Co N6 O7
• Calculated formula: C24 H18 Co N6 O7
• SMILES: c1ccc2ccc3ccc[n]4c3c2[n]1[Co]124([n]3cccc4ccc5ccc[n]1c5c34)ON(=[O]2)=O.N(=O)(=O)[O-].O
• Title of publication: De novo design of a hydrolytic DNA cleavage agent, mono nitratobis(phen)cobalt(ii) aqua nitrate complex
• Authors of publication: Sharma, Surbhi; Toupet, Loic; Arjmand, Farukh
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 2883
• a: 13.6499 ± 0.0005 Å
• b: 10.6491 ± 0.0004 Å
• c: 16.0789 ± 0.0006 Å
• α: 90°
• β: 106.365 ± 0.001°
• γ: 90°
• Cell volume: 2242.53 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No