Information card for entry 7017733

Structure parameters

• Formula: C12 H28 N6 Ni O4
• Calculated formula: C12 H28 N6 Ni O4
• SMILES: C1[N]2(CCCC2)[Ni]2(N(=O)=O)(N(=O)=O)([NH2]C1)[NH2]CC[N]12CCCC1
• Title of publication: Photocrystallographic identification of metastable nitrito linkage isomers in a series of nickel(II) complexes.
• Authors of publication: Brayshaw, Simon K.; Easun, Timothy L.; George, Michael W.; Griffin, Alexandra M. E.; Johnson, Andrew L.; Raithby, Paul R.; Savarese, Teresa L.; Schiffers, Stefanie; Warren, John E.; Warren, Mark R.; Teat, Simon J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 90 - 97
• a: 8.6169 ± 0.0005 Å
• b: 8.549 ± 0.0005 Å
• c: 11.568 ± 0.0007 Å
• α: 90°
• β: 104.008 ± 0.001°
• γ: 90°
• Cell volume: 826.83 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.032
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.6896 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No