Information card for entry 4021896

Structure parameters

• Common name: [Zn4{(R)-3,3'-bis(Ph2P=O)-BINOLate}(m4-O)](CH2Cl2)3
• Formula: C135 H96 Cl6 O13 P6 Zn4
• Calculated formula: C135 H96 Cl6 O13 P6 Zn4
• SMILES: [Zn]123[O]=P(c4c5c(c6c7c(cc8ccccc68)P(=[O][Zn](O7)Oc6c(c7c8c(cc9ccccc79)P(=[O][Zn](Oc7c(c9c%10c(cc%11ccccc9%11)P(=[O][Zn](O5)(O%10)O3)(c3ccccc3)c3ccccc3)c3ccccc3cc7P(=[O]1)(c1ccccc1)c1ccccc1)O8)(c1ccccc1)c1ccccc1)c1ccccc1cc6P(c1ccccc1)(=[O]2)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1c4)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: 3,3'-Diphosphoryl-1,1'-bi-2-naphthol-Zn(II) Complexes as Conjugate Acid-Base Catalysts for Enantioselective Dialkylzinc Addition to Aldehydes
• Authors of publication: Manabu Hatano; Takashi Miyamoto; Kazuaki Ishihara
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6474 - 6484
• a: 15.803 ± 0.003 Å
• b: 22.033 ± 0.004 Å
• c: 19.949 ± 0.003 Å
• α: 90°
• β: 103.148 ± 0.004°
• γ: 90°
• Cell volume: 6763.9 ± 1.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1168
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1812
• Weighted residual factors for all reflections included in the refinement: 0.2066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No