Information card for entry 7050831

Structure parameters

• Formula: C19 H33 F6 N4 Ni O P
• Calculated formula: C19 H33 F6 N4 Ni O P
• SMILES: [Ni]123(Oc4[n]1c(ccc4)C)[N]1(C)CCC[NH]2C(CC(=[N]3CCC1)C)(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Conformational analysis of complexes of 2,4,4-trimethyl-1,5,9-triazacyclododec-1-ene and its 9-methyl derivative
• Authors of publication: Pérez, José; García, Luis; Guy Orpen, A.; Dolores Santana, M.; Saez, Paloma; García, Gabriel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 6
• Pages of publication: 726
• a: 9.299 ± 0.0009 Å
• b: 10.5724 ± 0.001 Å
• c: 12.8248 ± 0.0013 Å
• α: 108.628 ± 0.007°
• β: 95.446 ± 0.007°
• γ: 97.43 ± 0.006°
• Cell volume: 1172.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1162
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2001
• Weighted residual factors for all reflections included in the refinement: 0.257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No