Information card for entry 7030517

Structure parameters

• Common name: Compound 3a
• Formula: C17 H16 N O P
• Calculated formula: C17 H16 N O P
• SMILES: C(c1ccc[nH]1)P(=O)(c1ccccc1)c1ccccc1
• 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: 11.3992 ± 0.0003 Å
• b: 5.7594 ± 0.0001 Å
• c: 22.1848 ± 0.0005 Å
• α: 90°
• β: 95.068 ± 0.001°
• γ: 90°
• Cell volume: 1450.79 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002380
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No