Information card for entry 7029131

Structure parameters

• Formula: C52 H52 Br4 Mn2 N12 Ni O4 S4
• Calculated formula: C52 H52 Br4 Mn2 N12 Ni O4 S4
• SMILES: N#CC1=C(S[Ni]2(S1)SC(=C(S2)C#N)C#N)C#N.Brc1ccc2c(c1)C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2.c12ccc(cc1C=[N]1CCC[NH]3CC[NH]4CCC[N]5=Cc6cc(Br)ccc6O[Mn]1345O2)Br
• Title of publication: Spin-crossover phenomena of the mononuclear Mn(III) complex tuned by metal dithiolene counteranions.
• Authors of publication: Chen, Ying; Cao, Fan; Wei, Rong-Min; Zhang, Yang; Zhang, Yi-Quan; Song, You
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 9
• Pages of publication: 3783 - 3791
• a: 8.308 ± 0.002 Å
• b: 10.025 ± 0.002 Å
• c: 18.528 ± 0.005 Å
• α: 78.414 ± 0.004°
• β: 79.045 ± 0.004°
• γ: 84.969 ± 0.004°
• Cell volume: 1482.2 ± 0.6 ų
• Cell temperature: 350 ± 2 K
• Ambient diffraction temperature: 350 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No