Information card for entry 4128262

Structure parameters

• Formula: C294.62 H305.46 N8 Na0.38 O34.62 Zn4
• Calculated formula: C294.616 H295.848 N8 Na0.384 O34.616 Zn4
• SMILES: c1c2c(cc(OCCCCCC)c1c1c3O[Zn]45([N]6=Cc7c(O5)c(c5cc(c8cc9[N]%10=Cc%11c%12O[Zn]%13%10([N](=Cc%10c(O%13)c(c%13c(cc(c(c%14c(c%15cc(c(OCCCCCC)cc%15OCCCCCC)c%12ccc%11)cc%11[N]%12=Cc%15c%16O[Zn]%17%12([N](=Cc%12c(O%17)c(c%17cc(c%18cc%19[N]%20=Cc%21c%22O[Zn]%23%20([N](=Cc%20c(O%23)c(c%23c(cc(c(c%24c(c%25cc(c(OCCCCCC)cc%25OCCCCCC)c%22ccc%21)cc([N]4=Cc3ccc1)c6c%24)c%23)OCCCCCC)OCCCCCC)ccc%20)c%19cc%18c1cc(c%16ccc%15)c(OCCCCCC)cc1OCCCCCC)[OH]C)c(OCCCCCC)cc%17OCCCCCC)ccc%12)c%11c%14)[OH]C)c%13)OCCCCCC)OCCCCCC)ccc%10)c9cc28)[OH]C)c(OCCCCCC)cc5OCCCCCC)ccc7)[OH]C)OCCCCCC.c12c3c4c5c6c7c3c3c2c2c8c9c3c3c%10c9c9c%11c8c8c%12c%13c%14c(c1c1c4c4c%15c(c%141)c1c%14c%16c%17c(c%12c%11c%11c%17c%12c%17c%18c%19c(c(c(c%19c6c(c%18c%10c%17c9%11)c73)c54)c%15%14)c%16%12)c%131)c28.CO.CO.CO.CO.OC.OC.OC
• Title of publication: Double-Circularly Connected Saloph-Belt Macrocycles Generated from a Bis-Armed Bifunctional Monomer.
• Authors of publication: Nakamura, Takashi; Tsukuda, Shinnosuke; Nabeshima, Tatsuya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 16
• Pages of publication: 6462 - 6467
• a: 17.213 ± 0.004 Å
• b: 18.121 ± 0.004 Å
• c: 20.788 ± 0.005 Å
• α: 80.167 ± 0.002°
• β: 71.677 ± 0.002°
• γ: 85.782 ± 0.002°
• Cell volume: 6064 ± 2 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: 0.176
• Residual factor for significantly intense reflections: 0.0941
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.668
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No