Information card for entry 4326049

Structure parameters

• Formula: C56 H48 Cl2 Fe N6 O6 P2
• Calculated formula: C56 H47 Cl2 Fe N6 O6 P2
• SMILES: [Fe]1234([P](c5c(C=[N]4Nc4[n]3cccc4)cccc5)(c3ccccc3)c3ccccc3)[P](c3c(C=[N]2Nc2[n]1cccc2)cccc3)(c1ccccc1)c1ccccc1.ClC1=C([O-])C(=O)C(Cl)=C([O-])C1=O.OC.OC
• Title of publication: Dimensionality Control of Vapochromic Hydrogen-Bonded Proton-Transfer Assemblies Composed of a Bis(hydrazone)iron(II) Complex
• Authors of publication: Mee Chang; Atsushi Kobayashi; Kiyohiko Nakajima; Ho-Chol Chang; Masako Kato
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8308 - 8317
• a: 12.99 ± 0.006 Å
• b: 17.096 ± 0.007 Å
• c: 22.592 ± 0.009 Å
• α: 90°
• β: 105.73 ± 0.003°
• γ: 90°
• Cell volume: 4829 ± 4 ų
• Cell temperature: 150.1 K
• Ambient diffraction temperature: 150.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.2299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No