Information card for entry 7246861

Structure parameters

• Formula: C33 H40 Cl2 Fe I N4 O2
• Calculated formula: C33 H40 Cl2 Fe I N4 O2
• SMILES: [I-].[Fe]1234(Oc5ccc6ccccc6c5C=[N]1CC[NH]2CCC)Oc1ccc2ccccc2c1C=[N]3CC[NH]4CCC.ClCCl
• 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: 11.1702 ± 0.0001 Å
• b: 12.6477 ± 0.0001 Å
• c: 23.5283 ± 0.0003 Å
• α: 90°
• β: 92.215 ± 0.001°
• γ: 90°
• Cell volume: 3321.53 ± 0.06 ų
• Cell temperature: 150 ± 0.5 K
• Ambient diffraction temperature: 150 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No