Information card for entry 2238289

Structure parameters

• Chemical name: Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cadmium‒18-crown-6 (1/1)
• Formula: C56 H54 Cd N4 O7
• Calculated formula: C56 H54 Cd N4 O7
• SMILES: [Cd]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)[OH2].O1CCOCCOCCOCCOCCOCC1
• Title of publication: Aqua(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)cadmium(II)‒18-crown-6 (1/1)
• Authors of publication: Toumi, Hamza; Belghith, Yassine; Daran, Jean-Claude; Nasri, Habib
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: m354 - m355
• a: 17.1956 ± 0.0002 Å
• b: 17.0918 ± 0.0002 Å
• c: 17.3903 ± 0.0002 Å
• α: 90°
• β: 106.416 ± 0.001°
• γ: 90°
• Cell volume: 4902.72 ± 0.1 ų
• Cell temperature: 173 ± 0.14 K
• Ambient diffraction temperature: 173 ± 0.14 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: 0.0379
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes