Information card for entry 7039651

Structure parameters

• Formula: C26 H36 Cl5 Fe N4 Se2
• Calculated formula: C26 H36 Cl5 Fe N4 Se2
• SMILES: [Se]([Se]c1n(c2ccccc2[n+]1C(C)C)C(C)C)c1n(c2ccccc2[n+]1C(C)C)C(C)C.[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-]
• Title of publication: Transition metal mediated formation of dicationic diselenides stabilised by N-heterocyclic carbenes: designed synthesis.
• Authors of publication: Yadav, Sangeeta; Manjare, Sudesh T.; Singh, Harkesh B.; Butcher, Ray J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 12015 - 12027
• a: 12.29 ± 0.0005 Å
• b: 9.485 ± 0.0004 Å
• c: 28.4945 ± 0.0011 Å
• α: 90°
• β: 93.909 ± 0.004°
• γ: 90°
• Cell volume: 3313.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No