Information card for entry 7051047

Structure parameters

• Formula: C16 H40 N6 Ni O4
• Calculated formula: C16 H40 N6 Ni O4
• SMILES: [Ni]123(ON=[O]1)([NH](CC[NH]2CCC)CCC)[NH](CC[NH]3CCC)CCC.O=N[O-]
• Title of publication: First report on thermally induced nitro→nitrito(O,O) linkage isomerization in diamine complexes of nickel(II) in the solid state: X-ray single crystal structural analyses of nitro and nitrito isomers
• Authors of publication: Rahaman Laskar, Inamur; Das, Debasis; Mostafa, Golam; Lu, Tian-Huey; Keng, Tai-Chiun; Wang, Ju-Chun; Ghosh, Ashutosh; Ray Chaudhuri, Nirmalendu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 764
• a: 10.3131 ± 0.0007 Å
• b: 19.2548 ± 0.0012 Å
• c: 12.0523 ± 0.0008 Å
• α: 90°
• β: 96.47 ± 0.01°
• γ: 90°
• Cell volume: 2378.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0423
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections: 0.1095
• Weighted residual factors for significantly intense reflections: 0.1069
• Goodness-of-fit parameter for all reflections: 1.05
• Goodness-of-fit parameter for significantly intense reflections: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No