Information card for entry 4102054

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: 9.074 ± 0.003 Å
• b: 15.463 ± 0.005 Å
• c: 18.423 ± 0.006 Å
• α: 80.355 ± 0.005°
• β: 76.17 ± 0.005°
• γ: 79.649 ± 0.006°
• Cell volume: 2448.1 ± 1.4 ų
• Cell temperature: 205 ± 2 K
• Ambient diffraction temperature: 205 ± 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: 0.1209
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No