Information card for entry 4339261

Structure parameters

• Formula: C102 H94 N10 O14 Zn
• Calculated formula: C102 H94 N10 O14 Zn
• SMILES: c12=C3c4ccc5=C(c6ccc7n6[Zn]6(n2c(=C2c8ccc(=C7c7ccccc7NC(=O)c7cccc(CC(Cc9cccc(C(=O)Nc%10c2cccc%10)c9)(C(=O)OCC)C(=O)OCC)c7)[n]68)cc1)([n]45)([O]1CCCC1)[O]1CCCC1)c1ccccc1NC(=O)c1cccc(c1)CC(C(=O)OCC)(C(=O)OCC)Cc1cccc(c1)C(=O)Nc1ccccc31.CC#N.N#CC
• Title of publication: Structural and coordination studies of "pearl oysterlike" porphyrins.
• Authors of publication: Halime, Zakaria; Lachkar, Mohammed; Roisnel, Thierry; Richard, Philippe; Boitrel, Bernard
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 6338 - 6346
• a: 14.7305 ± 0.0002 Å
• b: 20.9723 ± 0.0004 Å
• c: 15.4816 ± 0.0003 Å
• α: 90°
• β: 114.939 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 4336.81 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.116
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No