Information card for entry 7119260

Structure parameters

• Formula: C134 H104 F13.39 Fe2 I2.88 N36 O2 P2.23
• Calculated formula: C134 H104 F13.392 Fe2 I2.884 N36 O2 P2.232
• Title of publication: Guest-tuned spin crossover in flexible supramolecular assemblies templated by a halide (Cl(-), Br(-) or I(-)).
• Authors of publication: Darawsheh, M. D.; Barrios, L. A.; Roubeau, O.; Teat, S. J.; Aromí, G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 569 - 572
• a: 24.356 ± 0.001 Å
• b: 13.6794 ± 0.0007 Å
• c: 39.437 ± 0.002 Å
• α: 90°
• β: 97.682 ± 0.003°
• γ: 90°
• Cell volume: 13021.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.1231
• Weighted residual factors for significantly intense reflections: 0.3389
• Weighted residual factors for all reflections included in the refinement: 0.3705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No