Information card for entry 2236241

Structure parameters

• Chemical name: (2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒2-nitrobenzaldehyde (1/2)
• Formula: C50 H54 Co N6 O6
• Calculated formula: C50 H54 Co N6 O6
• SMILES: C1=c2n3[Co]45[n]6c1c(c(c6=Cc1n4c(C=c4[n]5c(C=c3c(c2CC)CC)c(c4CC)CC)c(c1CC)CC)CC)CC.N(=O)(=O)c1c(C=O)cccc1.N(=O)(=O)c1c(cccc1)C=O
• Title of publication: (2,3,7,8,12,13,17,18-Octaethylporphyrinato-κ^4^<i>N</i>)cobalt(II)‒2-nitrobenzaldehyde (1/2)
• Authors of publication: Mansour, Anissa; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: m1214
• a: 10.1952 ± 0.0011 Å
• b: 21.223 ± 0.0017 Å
• c: 10.1601 ± 0.001 Å
• α: 90°
• β: 100.771 ± 0.009°
• γ: 90°
• Cell volume: 2159.6 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes