Information card for entry 7032796

Structure parameters

• Formula: C126 H88 F30 N14 Ni2 O8 S8
• Calculated formula: C126 H88 F30 N14 Ni2 O8 S8
• Title of publication: Rational design of a room temperature molecular spin switch. The light-driven coordination induced spin state switch (LD-CISSS) approach.
• Authors of publication: Dommaschk, M.; Schütt, C; Venkataramani, S.; Jana, U.; Näther, C; Sönnichsen, F D; Herges, R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 46
• Pages of publication: 17395 - 17405
• a: 14.3795 ± 0.0004 Å
• b: 14.9693 ± 0.0005 Å
• c: 16.9457 ± 0.0006 Å
• α: 99.054 ± 0.003°
• β: 97.777 ± 0.003°
• γ: 117.019 ± 0.002°
• Cell volume: 3119.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No