Information card for entry 7151549

Structure parameters

• Formula: C112 H120 N6 O12 P4
• Calculated formula: C112 H120 N6 O12 P4
• SMILES: P(=O)(CC(=O)N(c1cc2c(OCCCCC)c(c1)Cc1cc(N(C)C(=O)CP(=O)(c3ccccc3)c3ccccc3)cc(c1OCCCCC)Cc1cc(N(C)C(=O)CP(=O)(c3ccccc3)c3ccccc3)cc(c1OCCCCC)Cc1cc(N(C)C(=O)CP(=O)(c3ccccc3)c3ccccc3)cc(c1OCCCCC)C2)C)(c1ccccc1)c1ccccc1.CC#N.CC#N
• Title of publication: Modification of calix[4]arenes with CMPO-functions at the wide rim. Synthesis, solution behavior, and separation of actinides from lanthanides
• Authors of publication: Christian Schmidt; Mohamed Saadioui; Volker Böhmer; Valéry Host; Marie-Rose Spirlet; Jean F. Desreux; Fréderic Brisach; Françoise Arnaud-Neu; Jean-François Dozol
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 4089 - 4096
• a: 27.462 ± 0.017 Å
• b: 20.459 ± 0.012 Å
• c: 18.66 ± 0.006 Å
• α: 90°
• β: 103.03 ± 0.04°
• γ: 90°
• Cell volume: 10214 ± 9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1613
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1794
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No