Information card for entry 7040386

Structure parameters

• Formula: C37 H32 Cl2 Fe N10 O9
• Calculated formula: C37 H32 Cl2 Fe N10 O9
• SMILES: [Fe]1234([n]5[nH]ccc5c5[n]1c(n1[n]2c(cc1)c1ccccc1)ccc5)[n]1[nH]ccc1c1[n]3c(n2[n]4c(cc2)c2ccccc2)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
• Title of publication: Designed intramolecular blocking of the spin crossover of an Fe(ii) complex.
• Authors of publication: Bartual-Murgui, C; Vela, S.; Roubeau, O.; Aromí, G
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14058 - 14062
• a: 20.9317 ± 0.001 Å
• b: 8.5496 ± 0.0005 Å
• c: 43.116 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7715.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1939
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No