Information card for entry 7120475

Structure parameters

• Formula: C37 H26 Cl6 Fe Mo2 N10 O4 S2
• Calculated formula: C37 H26 Cl6 Fe Mo2 N10 O4 S2
• Title of publication: Nonhelical heterometallic [Mo2M(npo)4(NCS)2] string complexes (M = Fe, Co, Ni) with high single-molecule conductance
• Authors of publication: Chang, Wei-Cheng; Chang, Che-Wei William; Sigrist, Marc; Hua, Shao-An; Liu, Tsai-Jung; Lee, Gene-Hsiang; Jin, Bih-Yaw; CHEN, Chun-hsien; Peng, Shie-Ming
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.4437 ± 0.0008 Å
• b: 9.169 ± 0.0007 Å
• c: 40.646 ± 0.003 Å
• α: 90°
• β: 90.2274 ± 0.0012°
• γ: 90°
• Cell volume: 4264.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.1151
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No