Information card for entry 1555865

Structure parameters

• Formula: C104 H92 B4 F8 N8 O4
• Calculated formula: C104 H92 B4 F8 N8 O4
• SMILES: Cc1c(c(cc(C)c1)C)C1=c2[n]3[B](F)(n4c(c5cc(C)cc(c6n7[B](F)(F)[n]8c(c9c(OC)c(c%10n%11[B](F)(F)[n]%12c(c%13c(OC)c(c%14n%15[B](F)(F)[n]%16c(c%17c(OC)c(c3cc2)cc(c%17)C)ccc%16=C(c2c(cc(C)cc2C)C)c%15cc%14)cc(c%13)C)ccc%12=C(c2c(cc(C)cc2C)C)c%11cc%10)cc(c9)C)ccc8=C(c2c(cc(C)cc2C)C)c7cc6)c5OC)ccc14)F
• Title of publication: m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as Variously Shaped Macrocyclic Oligomers.
• Authors of publication: Uchida, Junji; Nakamura, Takashi; Yamamura, Masaki; Yamaguchi, Gento; Nabeshima, Tatsuya
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5380 - 5383
• a: 22.2417 ± 0.0015 Å
• b: 22.2417 ± 0.0015 Å
• c: 12.1892 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6029.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No