Information card for entry 7246865

Structure parameters

• Formula: C33 H39 Cl3 Fe I N4 O2
• Calculated formula: C33 H39 Cl3 Fe I N4 O2
• SMILES: [I-].[Fe]1234(Oc5ccc6ccccc6c5C=[N]1CC[NH]2CCC)Oc1ccc2ccccc2c1C=[N]3CC[NH]4CCC.ClC(Cl)Cl
• 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: 11.37248 ± 0.00011 Å
• b: 13.01255 ± 0.00013 Å
• c: 23.3736 ± 0.0002 Å
• α: 90°
• β: 93.9098 ± 0.0008°
• γ: 90°
• Cell volume: 3450.89 ± 0.06 ų
• Cell temperature: 130 ± 0.5 K
• Ambient diffraction temperature: 130 ± 0.5 K
• Number of distinct elements: 7
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No