Information card for entry 4126980

Structure parameters

• Formula: C39 H29 N5 S2 Zn
• Calculated formula: C39 H29 N5 S2 Zn
• SMILES: [Zn]123([n]4c5=C(c6n3c(C=c3[n]2c(C(=c2n1c(=Cc4cc5)cc2)c1ccccc1SC)cc3)cc6)c1ccccc1SC)[n]1ccccc1
• Title of publication: Detecting Mechanochemical Atropisomerization within an STM Break Junction.
• Authors of publication: Leary, Edmund; Roche, Cécile; Jiang, Hua-Wei; Grace, Iain; González, M Teresa; Rubio-Bollinger, Gabino; Romero-Muñiz, Carlos; Xiong, Yaoyao; Al-Galiby, Qusiy; Noori, Mohammed; Lebedeva, Maria A.; Porfyrakis, Kyriakos; Agrait, Nicolás; Hodgson, Andrew; Higgins, Simon J.; Lambert, Colin J.; Anderson, Harry L.; Nichols, Richard J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 14.77 ± 0.0001 Å
• b: 14.9334 ± 0.0001 Å
• c: 14.9133 ± 0.0001 Å
• α: 90°
• β: 104.382 ± 0.0004°
• γ: 90°
• Cell volume: 3186.29 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.0985
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No