Information card for entry 1551591

Structure parameters

• Formula: C8 H22 Mo2 N4 O4 S2
• Calculated formula: C8 H22 Mo2 N4 O4 S2
• SMILES: C1C[NH]2CC[NH2][Mo]342(O[Mo]254([NH](CCS5)CC[NH2]2)(O3)=O)(=O)S1
• Title of publication: Synthesis, Crystal Structure, and DFT Calculation of a Dioxido-bridged Dinuclear Oxidomolybdenum(V) Complex with 2-(2-Aminoethyl)aminoethanethiol
• Authors of publication: MIKURIYA, Masahiro; KUSUNOKI, Koji; KOTERA, Takanori; YOSHIOKA, Daisuke; OGASAWARA, Kazuyoshi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2017
• Journal volume: 33
• Journal issue: 0
• Pages of publication: 37
• a: 13.975 ± 0.003 Å
• b: 12.475 ± 0.003 Å
• c: 12.158 ± 0.003 Å
• α: 90°
• β: 100.091 ± 0.004°
• γ: 90°
• Cell volume: 2086.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No