Information card for entry 4102053

Structure parameters

• Formula: C39 H21 Fe N19 Ni2 O2 S8
• Calculated formula: C39 H21 Fe N19 Ni2 O2 S8
• SMILES: [Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Ni]12(SC(=C(S1)C#N)C#N)SC(=C(S2)C#N)C#N.[Fe]1234([n]5c(n6[n]2ccc6)cccc5n2[n]1ccc2)[n]1c(n2[n]4ccc2)cccc1n1[n]3ccc1.O=N(=O)C
• Title of publication: Multiple Bistability and Tristability with Dual Spin-State Conversions in [Fe(dpp)2][Ni(mnt)2]2.MeNO2
• Authors of publication: Masayuki Nihei; Hirotaka Tahira; Nobukazu Takahashi; Yusuke Otake; Yasuhisa Yamamura; Kazuya Saito; Hiroki Oshio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3553 - 3560
• a: 9.468 ± 0.002 Å
• b: 14.068 ± 0.003 Å
• c: 20.122 ± 0.004 Å
• α: 99.947 ± 0.003°
• β: 99.118 ± 0.003°
• γ: 105.503 ± 0.004°
• Cell volume: 2484 ± 0.9 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No