Information card for entry 2226698

Structure parameters

• Common name: Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate
• Chemical name: Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate
• Formula: C14 H38 N4 Ni O10
• Calculated formula: C14 H38 N4 Ni O10
• SMILES: O=C([O-])/C=C/C(=O)[O-].[Ni]123([NH]4CCC[NH]2CC[NH]1CCC[NH]3CC4)([OH2])[OH2].O.O.O.O
• Title of publication: Diaqua(1,4,8,11-tetraazacyclotetradecane)nickel(II) fumarate tetrahydrate
• Authors of publication: Lim, Shao Liang; Ng, Chew Hee; Teoh, Siang Guan; Loh, Wan-Sin; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m737 - m738
• a: 6.9913 ± 0.0005 Å
• b: 8.8313 ± 0.0007 Å
• c: 9.3147 ± 0.0008 Å
• α: 73.165 ± 0.002°
• β: 79.207 ± 0.002°
• γ: 85.227 ± 0.002°
• Cell volume: 540.47 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0437
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.301
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes