Information card for entry 4123943

Structure parameters

• Common name: TM101
• Chemical name: fischer02
• Formula: C46 H30 B2 Br2 Cl12
• Calculated formula: C46 H30 B2 Br2 Cl12
• SMILES: B1(c2ccccc2B(c2c3ccccc3c(c3ccccc23)Br)c2c1cccc2)c1c2c(cccc2)c(c2ccccc12)Br.C(C(Cl)Cl)(Cl)Cl.C(Cl)(Cl)C(Cl)Cl.C(C(Cl)Cl)(Cl)Cl
• Title of publication: Site-Specific Substitutional Boron Doping of Semiconducting Armchair Graphene Nanoribbons.
• Authors of publication: Cloke, Ryan R.; Marangoni, Tomas; Nguyen, Giang D.; Joshi, Trinity; Rizzo, Daniel J.; Bronner, Christopher; Cao, Ting; Louie, Steven G.; Crommie, Michael F.; Fischer, Felix R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8872 - 8875
• a: 8.6046 ± 0.0003 Å
• b: 9.8632 ± 0.0004 Å
• c: 14.5013 ± 0.0006 Å
• α: 82.148 ± 0.002°
• β: 82.067 ± 0.002°
• γ: 74.011 ± 0.002°
• Cell volume: 1165.48 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0887
• 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: No
• Has Fobs: No