Information card for entry 7246864

Structure parameters

• Formula: C35 H44 Fe I N4 O3
• Calculated formula: C35 H44 Fe I N4 O3
• SMILES: [I-].[Fe]1234(Oc5ccc6ccccc6c5C=[N]1CC[NH]2CCC)Oc1ccc2ccccc2c1C=[N]3CC[NH]4CCC.O=C(C)C
• Title of publication: Light and thermally activated spin crossover coupled to an order–disorder transition of a propyl chain in an iron(iii) complex
• Authors of publication: Boonprab, Theerapoom; Habarakada, Upeksha; Chastanet, Guillaume; Harding, Phimphaka; Harding, David J.
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 29
• Pages of publication: 4126 - 4132
• a: 11.2214 ± 0.0001 Å
• b: 12.689 ± 0.0001 Å
• c: 23.7424 ± 0.0002 Å
• α: 90°
• β: 90.033 ± 0.001°
• γ: 90°
• Cell volume: 3380.64 ± 0.05 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 0.5 K
• Number of distinct elements: 6
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No