Information card for entry 1567078

Structure parameters

• Formula: C111 H129 B2 Cl4 F4 N11 O5
• Calculated formula: C111 H129 B2 Cl4 F4 N11 O5
• SMILES: ClCCl.ClCCl.F[B]1(F)[n]2c3c(c(c2=C2c4n1c(c(c4CC)CC)c1ccc4c5ccc(cc5[nH]c4c1)c1nc(c(c1CC)CC)=Cc1[nH]c(c(c1CC)CC)C1=c4[n](c(c(c4CC)CC)c4ccc5c6ccc3cc6[nH]c5c4)[B](F)(F)n3c1c(c(c3c1ccc3c4ccc(cc4[nH]c3c1)c1nc(c(c1CC)CC)=Cc1[nH]c2c(c1CC)CC)CC)CC)CC)CC.OC.OC.OC.OC.OC
• Title of publication: Controlled assembly of a bicyclic porphyrinoid and its 3-dimensional boron difluoride arrays
• Authors of publication: Zhou, Weinan; Sarma, Tridib; Yang, Liu; Lei, Chuanhu; Sessler, Jonathan L.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7276 - 7282
• a: 38.9356 ± 0.001 Å
• b: 18.8132 ± 0.0004 Å
• c: 29.4619 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21580.9 ± 0.9 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.3092
• Weighted residual factors for all reflections included in the refinement: 0.3439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.34
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No