Information card for entry 7119365

Structure parameters

• Formula: C32 H20 Cl2 Fe N4 O2
• Calculated formula: C32 H20 Cl2 Fe N4 O2
• SMILES: [Fe]1234(Oc5ccc(Cl)cc5C=[N]1c1cccc5ccc[n]2c15)Oc1ccc(Cl)cc1C=[N]3c1cccc2ccc[n]4c12
• Title of publication: Symmetry breaking above room temperature in an Fe(ii) spin crossover complex with an N4O2 donor set.
• Authors of publication: Phonsri, Wasinee; Davies, Casey G.; Jameson, Guy N. L.; Moubaraki, Boujemaa; Ward, Jas S.; Kruger, Paul E.; Chastanet, Guillaume; Murray, Keith S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1374 - 1377
• a: 10.2113 ± 0.0002 Å
• b: 12.9889 ± 0.0002 Å
• c: 19.6876 ± 0.0004 Å
• α: 90°
• β: 93.2672 ± 0.0018°
• γ: 90°
• Cell volume: 2606.99 ± 0.08 ų
• Cell temperature: 298.01 ± 0.1 K
• Ambient diffraction temperature: 298.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No