Information card for entry 4311386

Structure parameters

• Formula: C7 H13 Fe N6 O
• Calculated formula: C7 H15 Fe N6 O
• SMILES: [Fe]12([NH2]CC[NH]1CC[NH2]2)(C#N)(C#N)C#N.O
• Title of publication: Selective Dehydrogenation of Amines with Respect to Coordination Geometry: Different Oxidation Products of Tricyano[bis(2-pyridylmethyl)amine]ferrate(II) between mer- and fac-Isomers
• Authors of publication: Masafumi Goto; Nobuhiro Koga; Yasuhiko Ohse; Yuka Kudoh; Michiko Kukihara; Yoshinori Okuno; Hiromasa Kurosaki
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5120 - 5127
• a: 8.336 ± 0.004 Å
• b: 13.34 ± 0.005 Å
• c: 10.429 ± 0.003 Å
• α: 90°
• β: 91.96 ± 0.03°
• γ: 90°
• Cell volume: 1159 ± 0.8 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 5
• 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
• Weighted residual factors for all reflections included in the refinement: 0.033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.37
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No