Information card for entry 2007209

Structure parameters

• Formula: C18 H35 N7 Ni S2
• Calculated formula: C18 H35 N7 Ni S2
• SMILES: C1[C@@H](C)[NH]2C[C@H](C)[NH]3[Ni]42(N=C=S)(N=C=S)[NH](C1)[C@@H](C[NH]4[C@H](CC3)C)C.N#CC
• Title of publication: Co-Crystallized (Macrocyclic tetraamine)bis(thiocyanato-<i>N</i>)nickel(II) Complexes
• Authors of publication: Choi, Ki Young; Kim, Dong Won; Kim, Kyung-Han; Oh, Mi-Ran; Suh, Il-Hwan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 5
• Pages of publication: 627 - 628
• a: 9.999 ± 0.001 Å
• b: 13.867 ± 0.002 Å
• c: 8.911 ± 0.004 Å
• α: 90.81 ± 0.02°
• β: 91.18 ± 0.02°
• γ: 104.91 ± 0.01°
• Cell volume: 1193.5 ± 0.6 ų
• Cell temperature: 288 ± 2 K
• Ambient diffraction temperature: 288 ± 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: 0.1058
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.1073
• Weighted residual factors for significantly intense reflections: 0.0936
• Goodness-of-fit parameter for all reflections: 1.27
• Goodness-of-fit parameter for significantly intense reflections: 1.438
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No