Information card for entry 2235780

Structure parameters

• Chemical name: (Cinnamato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11- tetraazacyclotetradecane- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
• Formula: C25 H45 Cl N4 Ni O7
• Calculated formula: C25 H45 Cl N4 Ni O7
• SMILES: [Ni]1234([NH]5[C@@H](CC([NH]2CC[NH]4[C@@H](CC([NH]1CC5)(C)C)C)(C)C)C)[O]=C(/C=C/c1ccccc1)O3.Cl(=O)(=O)(=O)[O-].O.[Ni]1234([NH]5[C@H](CC([NH]2CC[NH]4[C@H](CC([NH]1CC5)(C)C)C)(C)C)C)[O]=C(/C=C/c1ccccc1)O3.Cl(=O)(=O)(=O)[O-].O
• Title of publication: (Cinnamato-κ^2^<i>O</i>,<i>O</i>')(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>N</i>''')nickel(II) perchlorate monohydrate
• Authors of publication: Gao, Qiang; Cao, Yi-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1100
• a: 10.6903 ± 0.0011 Å
• b: 14.5396 ± 0.0008 Å
• c: 19.2498 ± 0.0012 Å
• α: 90°
• β: 94.225 ± 0.006°
• γ: 90°
• Cell volume: 2983.9 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes