Information card for entry 7113781

Structure parameters

• Common name: BINOL([SubPc]B)2.2CHCl3
• Chemical name: 1,1'-binaphth-2,2'-dioxy subphthalocyanine dimer chloroform disolvate
• Formula: C70 H38 B2 Cl6 N12 O2
• Calculated formula: C70 H38 B2 Cl6 N12 O2
• SMILES: [B]12([n]3c4=Nc5n2c(N=c2n1c(=Nc3c1c4cccc1)c1ccccc21)c1ccccc51)Oc1ccc2ccccc2c1c1c(O[B]23[n]4c5=Nc6n3c(N=c3n2c(=Nc4c2c5cccc2)c2ccccc32)c2ccccc62)ccc2ccccc12.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: An optically-active subphthalocyanine dimer
• Authors of publication: Fukuda, Takamitsu; Olmstead, Marilyn M.; Durfee, William S.; Kobayashi, Nagao
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 1256 - 1257
• a: 13.7625 ± 0.0007 Å
• b: 15.079 ± 0.0008 Å
• c: 16.2905 ± 0.001 Å
• α: 71.493 ± 0.002°
• β: 68.488 ± 0.002°
• γ: 78.757 ± 0.002°
• Cell volume: 2970.7 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7103670
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No