Information card for entry 2015222

Structure parameters

• Chemical name: 5,7,7,12,14,14-hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane pentacyanonitrosoferrate(II)
• Formula: C21 H42 Fe N10 O3
• Calculated formula: C21 H42 Fe N10 O3
• SMILES: C1(C[C@@H](C)NCC[NH2+]C(C[C@H](C)NCC[NH2+]1)(C)C)(C)C.C(#N)[Fe](C#N)(C#N)(C#N)(C#N)N=O.O.O
• Title of publication: 5,7,7,12,14,14-Hexamethyl-4,11-diaza-1,8-diazoniacyclotetradecane pentacyanonitrosoferrate(II) dihydrate: a supramolecular compound constructed by hydrogen bonds
• Authors of publication: Ai-Hua Yuan; Xiao-Ping Shen; Hu Zhou
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m161 - m162
• a: 8.9527 ± 0.0012 Å
• b: 10.7737 ± 0.0014 Å
• c: 16.977 ± 0.002 Å
• α: 74.525 ± 0.002°
• β: 78.926 ± 0.002°
• γ: 70.318 ± 0.002°
• Cell volume: 1476.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0899
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes