Information card for entry 4107352

Structure parameters

• Formula: C42 H63 Cl2 Fe N7 O11
• Calculated formula: C42 H63 Cl2 Fe N7 O11
• SMILES: [Fe]12345[N](CCN(CC[N]5=Cc5[n]2cc(OCCCCCC)cc5)CC[N]4=Cc2[n]3cc(OCCCCCC)cc2)=Cc2[n]1cc(OCCCCCC)cc2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Does the Solid-Liquid Crystal Phase Transition Provoke the Spin-State Change in Spin-Crossover Metallomesogens?
• Authors of publication: Maksym Seredyuk; Ana B. Gaspar; Vadim Ksenofontov; Yury Galyametdinov; Joachim Kusz; Philipp Gütlich
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 1431 - 1439
• a: 14.541 ± 0.003 Å
• b: 18.514 ± 0.004 Å
• c: 19.462 ± 0.004 Å
• α: 74.96 ± 0.03°
• β: 88.13 ± 0.03°
• γ: 68.18 ± 0.03°
• Cell volume: 4686 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1454
• 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