Information card for entry 7116781

Structure parameters

• Formula: C24 H36 N5 O Re S4
• Calculated formula: C24 H36 N5 O Re S4
• SMILES: [Re]12(SC(=C(S1)C#N)C#N)(SC(=C(S2)C#N)C#N)=O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Unprecedented Spin Localisation in a Paramagnetic Dirhenium Complex with Multiple Metal Bonds
• Authors of publication: Yan, Yong; Mague, Joel T.; Donahue, James P.; Sproules, Stephen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5482
• a: 11.5743 ± 0.0008 Å
• b: 11.7501 ± 0.0008 Å
• c: 12.5007 ± 0.0008 Å
• α: 86.489 ± 0.001°
• β: 86.743 ± 0.001°
• γ: 60.987 ± 0.001°
• Cell volume: 1483.23 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0145
• Residual factor for significantly intense reflections: 0.0142
• Weighted residual factors for significantly intense reflections: 0.0358
• Weighted residual factors for all reflections included in the refinement: 0.036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No