Information card for entry 4340622

Structure parameters

• Formula: C51 H82 B2 F8 Fe N7 O3.5
• Calculated formula: C51 H81 B2 F8 Fe N7 O3.5
• SMILES: [Fe]12345[n]6c(c(OCCCCCCCC)ccc6C)C=[N]1CCN(CC[N]2=Cc1[n]3c(ccc1OCCCCCCCC)C)CC[N]4=Cc1[n]5c(ccc1OCCCCCCCC)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Spin Crossover Star-Shaped Metallomesogens of Iron(II).
• Authors of publication: Seredyuk, Maksym; Muñoz, M Carmen; Ksenofontov, Vadim; Gütlich, Philipp; Galyametdinov, Yury; Real, Jose A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8442 - 8454
• a: 16.6588 ± 0.0009 Å
• b: 19.2825 ± 0.0013 Å
• c: 20.092 ± 0.0008 Å
• α: 65.247 ± 0.005°
• β: 76.038 ± 0.004°
• γ: 76.846 ± 0.005°
• Cell volume: 5628.9 ± 0.6 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 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: 0.2203
• Residual factor for significantly intense reflections: 0.1015
• Weighted residual factors for significantly intense reflections: 0.2355
• Weighted residual factors for all reflections included in the refinement: 0.3112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No