Information card for entry 1555864

Structure parameters

• Formula: C84 H77 B3 Cl6 F6 N8 O3
• Calculated formula: C84 H77 B3 Cl6 F6 N8 O3
• SMILES: ClC(Cl)Cl.F[B]1(F)[n]2c3=C(c4n1c(c1cc(cc(c1OC)c1n5c(C(=c6[n](c(c7c(OC)c(c8n9c(C(=c%10[n](c(c%11c(OC)c(c2cc3)cc(c%11)C)cc%10)[B]9(F)F)c2c(cc(cc2C)C)C)cc8)cc(c7)C)cc6)[B]5(F)F)c2c(cc(cc2C)C)C)cc1)C)cc4)c1c(cc(cc1C)C)C.ClC(Cl)Cl.CC#N.N#CC
• 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: 14.2376 ± 0.0006 Å
• b: 19.4354 ± 0.0008 Å
• c: 29.2846 ± 0.0012 Å
• α: 90°
• β: 97.352 ± 0.002°
• γ: 90°
• Cell volume: 8036.8 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.174
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3554
• Weighted residual factors for all reflections included in the refinement: 0.3736
• Goodness-of-fit parameter for all reflections included in the refinement: 2.408
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No