Information card for entry 7234441

Structure parameters

• Chemical name: [Fe(PM-PeA)2(NCSe)2]_polymorph-II
• Formula: C42 H28 Fe N6 Se2
• Calculated formula: C42 H28 Fe N6 Se2
• Title of publication: Using polymorphism to master the spin crossover mechanism in [Fe(PM-PeA)2(NCSe)2]
• Authors of publication: Tailleur, Elodie; Marchivie, Mathieu; Negrier, Philippe; Denux, Dominique; Massip, Stéphane; Mondieig, Denise; Chastanet, Guillaume; Guionneau, Philippe
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 41
• Pages of publication: 6246
• a: 16.8161 ± 0.0003 Å
• b: 14.6779 ± 0.0002 Å
• c: 17.1039 ± 0.0003 Å
• α: 90°
• β: 117.901 ± 0.003°
• γ: 90°
• Cell volume: 3730.93 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No