Information card for entry 7030521

Structure parameters

• Common name: Compound 7b
• Formula: C49 H54 N2 O2 P2 Zn
• Calculated formula: C49 H54 N2 O2 P2 Zn
• SMILES: [Zn]12(n3c(CP(=[O]1)(c1ccccc1)c1ccccc1)ccc3C(C)(C)C)n1c(CP(=[O]2)(c2ccccc2)c2ccccc2)ccc1C(C)(C)C.Cc1ccccc1
• 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: 11.2743 ± 0.0008 Å
• b: 11.3563 ± 0.0008 Å
• c: 18.7268 ± 0.0013 Å
• α: 81.072 ± 0.006°
• β: 75.302 ± 0.006°
• γ: 74.362 ± 0.006°
• Cell volume: 2223.6 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002384
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No