Information card for entry 1541896

Structure parameters

• Formula: C40.05 H38.1 Cl2 Fe N10 O11.35
• Calculated formula: C40.05 H38.1 Cl2 Fe N10 O11.35
• SMILES: [Fe]1234([n]5[nH]c(c6c(OC)cccc6)cc5c5[n]1c(ccc5)c1[n]2[nH]c(c1)c1ccccc1OC)[n]1[nH]ccc1c1[n]3c(ccc1)c1[n]4[nH]cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C.O=C(C)C
• Title of publication: Snapshots of a solid-state transformation: coexistence of three phases trapped in one crystal
• Authors of publication: Aromí, G.; Beavers, C. M.; Sánchez Costa, J.; Craig, G. A.; Mínguez Espallargas, G.; Orera, A.; Roubeau, O.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2907
• a: 14.1613 ± 0.0012 Å
• b: 21.6112 ± 0.0018 Å
• c: 15.3855 ± 0.0013 Å
• α: 90°
• β: 114.339 ± 0.0011°
• γ: 90°
• Cell volume: 4290.1 ± 0.6 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 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: 0.0902
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No