Information card for entry 1557783

Structure parameters

• Formula: C86 H83 Cl4 Mo4 N12 O16
• Calculated formula: C86 H83 Cl4 Mo4 N12 O16
• Title of publication: Enhanced charge transport via d(δ)-p(π) conjugation in Mo₂-integrated single-molecule junctions.
• Authors of publication: Meng, Miao; Tang, Zheng; Mallick, Suman; Luo, Ming Hui; Tan, Zhibing; Liu, Jun-Yang; Shi, Jia; Yang, Yang; Liu, Chun Y.; Hong, Wenjing
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 18
• Pages of publication: 10320 - 10327
• a: 15.1713 ± 0.0005 Å
• b: 14.8958 ± 0.0004 Å
• c: 22.0423 ± 0.0012 Å
• α: 90°
• β: 106.726 ± 0.004°
• γ: 90°
• Cell volume: 4770.6 ± 0.3 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1257
• Residual factor for significantly intense reflections: 0.1024
• Weighted residual factors for significantly intense reflections: 0.2697
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No