Information card for entry 1551566

Structure parameters

• Formula: C12 H34 Mo3 N4 O9 S2
• Calculated formula: C12 H34 Mo3 N4 O9 S2
• SMILES: [Mo]123(SCC[NH]3CCC[NH2]2)(=O)O[Mo]23(SCC[NH]3CCC[NH2]2)(=O)O[Mo](O1)(=O)=O.OC.OC
• Title of publication: Synthesis, Crystal Structure, and Relativistic DV-Xα Calculation of a μ-Oxido-μ-molybdato(VI)-bridged Dinuclear Oxidomolybdenum(V) Complex with 2-(3-Aminopropyl)aminoethanethiol
• Authors of publication: MIKURIYA, Masahiro; KUSUNOKI, Koji; KOTERA, Takanori; YOSHIOKA, Daisuke; TAKEMURA, Shota; OGASAWARA, Kazuyoshi
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 19
• a: 16.558 ± 0.003 Å
• b: 8.9725 ± 0.0013 Å
• c: 17.193 ± 0.003 Å
• α: 90°
• β: 90.192 ± 0.002°
• γ: 90°
• Cell volume: 2554.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No