Information card for entry 4329157

Structure parameters

• Common name: [{phen(NH2)2}2NiCl2]
• Formula: C12 H16 Cl2 N4 Ni
• Calculated formula: C12 H16 Cl2 N4 Ni
• SMILES: c12ccccc1[NH2][Ni]1([NH2]2)([NH2]c2ccccc2[NH2]1)(Cl)Cl
• Title of publication: Exchange Coupling Mediated by N-H...Cl Hydrogen Bonds: Experimental and Theoretical Study of the Frustrated Magnetic System in Bis(o-phenylenediamine)nickel(II) Chloride
• Authors of publication: Roger D. Willett; Carlos J. Gómez-García; Brendan Twamley; Silvia Gómez-Coca; Eliseo Ruiz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5487 - 5493
• a: 11.247 ± 0.0003 Å
• b: 5.9034 ± 0.0002 Å
• c: 12.0886 ± 0.0003 Å
• α: 90°
• β: 115.143 ± 0.001°
• γ: 90°
• Cell volume: 726.58 ± 0.04 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0198
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No