Information card for entry 2226513

Structure parameters

• Chemical name: Bis(μ-3,5-dinitro-2-oxidobenzoato)-κ^3^O^1^,O^2^:O^1^;κ^3^O^1^:O^1^,O^2^- bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene- κ^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)]
• Formula: C52 H32 Co2 N12 O16
• Calculated formula: C52 H32 Co2 N12 O16
• SMILES: c1ccc2c3c(c4ccc[n]5c4c2[n]1[Co]125([O]([Co]45([n]6cccc7c8c(c9ccc[n]4c9c67)[nH]c(n8)c4ccccc4)([O]1C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1O5)[OH2])C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1O2)[OH2])[nH]c(n3)c1ccccc1
• Title of publication: Bis(μ-3,5-dinitro-2-oxidobenzoato)-κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^2^-bis[aqua(2-phenyl-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthrene-κ^2^<i>N</i>^7^,<i>N</i>^8^)cobalt(II)]
• Authors of publication: Wang, Xiang-Cheng; Chen, Jing; Wang, Chun-Jie; Li, Chun-Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m751 - m752
• a: 8.2943 ± 0.0004 Å
• b: 11.0232 ± 0.0005 Å
• c: 13.6139 ± 0.0007 Å
• α: 102.69 ± 0.004°
• β: 107.282 ± 0.004°
• γ: 90.459 ± 0.004°
• Cell volume: 1155.9 ± 0.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes