Information card for entry 7002385

Structure parameters

• Common name: Compound 8a
• Formula: C58 H53 N3 O3 P3 Y
• Calculated formula: C58 H53 N3 O3 P3 Y
• SMILES: [Y]123([O]=P(Cc4n1ccc4)(c1ccccc1)c1ccccc1)([O]=P(Cc1n2ccc1)(c1ccccc1)c1ccccc1)[O]=P(Cc1n3ccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis, structures and reactivity of 2-phosphorylmethyl-1H-pyrrolato complexes of titanium, yttrium and zinc
• Authors of publication: Broomfield, Lewis M.; Wright, Joseph A.; Bochmann, Manfred
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8269 - 8279
• a: 14.899 ± 0.003 Å
• b: 18.89 ± 0.003 Å
• c: 22.165 ± 0.003 Å
• α: 90°
• β: 127.768 ± 0.01°
• γ: 90°
• Cell volume: 4931.3 ± 1.6 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.2801
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No