Information card for entry 2016330

Structure parameters

• Chemical name: 6,9,16,19-tetraphenyl-5,15-distyryl-3,13,25,26-tetraoxa-2,12- diborapentacyclo[16.2.2.2^8,11^.1^2,5^.1^12,15^]hexacosa-1(20),7,10,17-tetraene
• Formula: C60 H54 B2 O4
• Calculated formula: C60 H54 B2 O4
• SMILES: c1ccc(cc1)[C@@H]1C=C2CC/C1=C\[C@H](c1ccccc1)[C@@]1(COB(O1)C1=C[C@@H](/C(=C/[C@H]([C@@]3(OB2OC3)/C=C/c2ccccc2)c2ccccc2)CC1)c1ccccc1)/C=C/c1ccccc1
• Title of publication: An unusual oligomerization/oxidation reaction of a 3-boron-substituted 1-phenylbuta-1,3-diene produces 6,9,16,19-tetraphenyl-5,15-distyryl-3,13,25,26-tetraoxa-2,12-diborapentacyclo[16.2.2.2^8,11^.1^2,5^.1^12,15^]hexacosa-1(20),7,10,17-tetraene
• Authors of publication: De, Subhasis; Day, Cynthia S.; Welker, Mark E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o729 - o730
• a: 13.212 ± 0.003 Å
• b: 6.0975 ± 0.0013 Å
• c: 29.028 ± 0.006 Å
• α: 90°
• β: 101.764 ± 0.003°
• γ: 90°
• Cell volume: 2289.4 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0946
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes