Information card for entry 4320126

Structure parameters

• Formula: C33 H31 Er N4 O12 P2
• Calculated formula: C33 H31 Er N4 O12 P2
• SMILES: [Er]12345([O]=n6c(cccc6CP(=[O]2)(c2ccccc2)Cc2ccccc2)CP(=[O]1)(c1ccccc1)Cc1ccccc1)([O]=N(=O)O3)(ON(=[O]4)=O)ON(=[O]5)=O
• Title of publication: Synthesis and Coordination Properties of New Bis(phosphinomethyl)pyridine N,P,P'-Trioxides
• Authors of publication: Xin-Min Gan; Eileen N. Duesler; Robert T. Paine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4420 - 4427
• a: 25.087 ± 0.004 Å
• b: 13.5634 ± 0.0014 Å
• c: 10.4377 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3551.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0843
• Weighted residual factors for significantly intense reflections: 0.082
• Goodness-of-fit parameter for all reflections: 1.058
• Goodness-of-fit parameter for significantly intense reflections: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No