Information card for entry 1541902

Structure parameters

• Formula: C39 H36 Cl2 Fe N10 O11
• Calculated formula: C39 H36 Cl2 Fe N10 O11
• 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
• 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: 13.0297 ± 0.0008 Å
• b: 13.2995 ± 0.0009 Å
• c: 14.0177 ± 0.0009 Å
• α: 71.801 ± 0.005°
• β: 69.822 ± 0.004°
• γ: 70.752 ± 0.004°
• Cell volume: 2097.8 ± 0.2 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1228
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2974
• Weighted residual factors for all reflections included in the refinement: 0.3116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No