Information card for entry 1557784

Structure parameters

• Formula: C42 H38 Mo2 N6 O8
• Calculated formula: C42 H38 Mo2 N6 O8
• 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: 12.1607 ± 0.0014 Å
• b: 12.8866 ± 0.0016 Å
• c: 13.626 ± 0.0012 Å
• α: 76.922 ± 0.009°
• β: 89.914 ± 0.008°
• γ: 69.182 ± 0.011°
• Cell volume: 1936.8 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.1569
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No