Information card for entry 7030520

Structure parameters

• Formula: C38 H66 N4 O2 P2 Ti
• Calculated formula: C38 H66 N4 O2 P2 Ti
• SMILES: [Ti]12(n3c(CP(=[O]1)(C1CCCCC1)C1CCCCC1)ccc3)(n1c(CP(=[O]2)(C2CCCCC2)C2CCCCC2)ccc1)(N(C)C)N(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: 10.7254 ± 0.0005 Å
• b: 19.2509 ± 0.0007 Å
• c: 19.6142 ± 0.0008 Å
• α: 81.173 ± 0.003°
• β: 88.666 ± 0.002°
• γ: 89.788 ± 0.003°
• Cell volume: 4000.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1541
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.3093
• Weighted residual factors for all reflections included in the refinement: 0.3343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002383
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No