Information card for entry 7030518

Structure parameters

• Common name: Compound 5a
• Formula: C38 H42 N4 O2 P2 Ti
• Calculated formula: C38 H42 N4 O2 P2 Ti
• SMILES: CN([Ti]12(n3c(CP(c4ccccc4)(=[O]1)c1ccccc1)ccc3)(n1c(CP(c3ccccc3)(=[O]2)c2ccccc2)ccc1)N(C)C)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: 15.392 ± 0.005 Å
• b: 12.636 ± 0.005 Å
• c: 18.352 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3569 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1938
• Residual factor for significantly intense reflections: 0.0957
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002381
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No