Information card for entry 7022376

Structure parameters

• Formula: C60 H58 N12 Ni O12
• Calculated formula: C60 H58 N12 Ni O12
• SMILES: C1(=NC(=[NH][Ni]2(N1)[NH]=C(Nc1cc(cc(OC)c1)OC)N=C(N2)Nc1cc(cc(c1)OC)OC)Nc1cc(OC)cc(OC)c1)Nc1cc(cc(c1)OC)OC.O=C1c2cccc3cccc(c23)C(=O)N1.N1C(=O)c2cccc3cccc(c23)C1=O
• Title of publication: 1,5-Diarylbiguanides and their nickel(II) complexes.
• Authors of publication: McMorran, David A.; McAdam, C. John; van der Salm, Holly; Gordon, Keith C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2948 - 2962
• a: 7.3986 ± 0.0003 Å
• b: 14.543 ± 0.0008 Å
• c: 14.5749 ± 0.0012 Å
• α: 116.861 ± 0.004°
• β: 96.539 ± 0.004°
• γ: 98.148 ± 0.003°
• Cell volume: 1356.5 ± 0.16 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No