Information card for entry 4063612

Structure parameters

• Formula: C53 H59 B Cl4 N2 O2 Pt
• Calculated formula: C53 H59 B Cl4 N2 O2 Pt
• SMILES: [Pt]12(c3cc(c4ccc5[n]([B](c6ccccc56)(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)c4)ccc3c3[n]1cccc3)OC(=CC(=[O]2)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Impact of Cyclometalation and π-Conjugation on Photoisomerization of an N,C-Chelate Organoboron Compound
• Authors of publication: Rao, Ying-Li; Wang, Suning
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4453
• a: 11.9489 ± 0.0013 Å
• b: 15.3998 ± 0.0016 Å
• c: 15.9096 ± 0.0017 Å
• α: 92.478 ± 0.001°
• β: 101.801 ± 0.001°
• γ: 112.147 ± 0.001°
• Cell volume: 2630.7 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No