Information card for entry 7037038

Structure parameters

• Common name: 1a(250 K)
• Chemical name: 1032872
• Formula: C30 H38 Cl2 Fe N6 O12
• Calculated formula: C30 H38 Cl2 Fe N6 O12
• SMILES: [Fe]1234([N]5=C(c6cccc(C7=[N]2C(C)(C)CO7)[n]16)OCC5(C)C)[N]1C(C)(C)COC=1c1cccc(C2=[N]4C(CO2)(C)C)[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Structural phase transition in a multi-induced mononuclear Fe(II) spin-crossover complex.
• Authors of publication: Zhu, Yuan-Yuan; Liu, Chang-Wei; Yin, Ji; Meng, Zhao-Sha; Yang, Qian; Wang, Junhu; Liu, Tao; Gao, Song
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 48
• Pages of publication: 20906 - 20912
• a: 13.9412 ± 0.0003 Å
• b: 20.1005 ± 0.0006 Å
• c: 25.5295 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7154 ± 0.3 ų
• Cell temperature: 250 ± 0.1 K
• Ambient diffraction temperature: 250 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No