Information card for entry 4121581

Structure parameters

• Formula: C372 H244 O32 P12 Zr6
• Calculated formula: C372 O32 P12 Zr6
• SMILES: [Zr]1234567[O]=C(c8ccc(C#Cc9c%10ccccc%10cc(c9)P(c9ccccc9)c9ccccc9)cc8)O[Zr]89%10%11%12%13[O]=C(c%14ccc(C#Cc%15c%16ccccc%16cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc%14)O[Zr]%14%15%16%17%18%19[O]=C(c%20ccc(C#Cc%21c%22ccccc%22cc(c%21)P(c%21ccccc%21)c%21ccccc%21)cc%20)O[Zr]%20%21([O]=C(c%22ccc(C#Cc%23c%24ccccc%24cc(c%23)P(c%23ccccc%23)c%23ccccc%23)cc%22)O[Zr]%22%23([O]=C(O1)c1ccc(C#Cc%24c%25ccccc%25cc(c%24)P(c%24ccccc%24)c%24ccccc%24)cc1)(OC(=[O]%15)c1ccc(C#Cc%15c%24ccccc%24cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc1)([O]=C(c1ccc(C#Cc%15c%24ccccc%24cc(c%15)P(c%15ccccc%15)c%15ccccc%15)cc1)O[Zr]([O]=C(O9)c1ccc(C#Cc9c%15ccccc%15cc(c9)P(c9ccccc9)c9ccccc9)cc1)(OC(=[O]3)c1ccc(C#Cc3c9ccccc9cc(c3)P(c3ccccc3)c3ccccc3)cc1)([O]=C(O%16)c1ccc(C#Cc3c9ccccc9cc(c3)P(c3ccccc3)c3ccccc3)cc1)([O]5%22)([O]%11%18)([O]6%12)[O]%19%23)([O]%17%20)[O]7%21)([O]=C(O8)c1ccc(C#Cc3c5ccccc5cc(c3)P(c3ccccc3)c3ccccc3)cc1)(OC(=[O]2)c1ccc(C#Cc2c3ccccc3cc(c2)P(c2ccccc2)c2ccccc2)cc1)([O]4%10)[O]%13%14
• Title of publication: Privileged phosphine-based metal-organic frameworks for broad-scope asymmetric catalysis.
• Authors of publication: Falkowski, Joseph M.; Sawano, Takahiro; Zhang, Teng; Tsun, Galen; Chen, Yuan; Lockard, Jenny V.; Lin, Wenbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5213 - 5216
• a: 46.116 ± 0.002 Å
• b: 46.116 ± 0.002 Å
• c: 46.116 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 98074 ± 7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 196
• Hermann-Mauguin space group symbol: F 2 3
• Hall space group symbol: F 2 2 3
• Residual factor for all reflections: 0.1383
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.2456
• Weighted residual factors for all reflections included in the refinement: 0.2594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.375
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No