Information card for entry 7029077

Structure parameters

• Formula: C62 H70 Cl10 N18 Ni5 O2
• Calculated formula: C62 H70 Cl10 N18 Ni5 O2
• SMILES: C(c1ccccc1)N(Cc1ccccc1)c1nc2[n]3[Ni]45([OH]6[Ni]78([Cl][Ni]96(Cl)(N(c3n1)Cc1[n]9cccc1)[Cl]8)(N(c1nc(N(Cc3ccccc3)Cc3ccccc3)nc([n]41)N1Cc3[n](cccc3)[Ni]341([OH]5[Ni]1(N2Cc2[n]1cccc2)([Cl]3)([Cl]4)Cl)Cl)Cc1[n]7cccc1)Cl)(Cl)Cl.[NH2+](C)C.[NH2+](C)C
• Title of publication: A semi-flexible aminotriazine-based bis-methylpyridine ligand for the design of nickel(ii) spin clusters.
• Authors of publication: Tzeng, Yen-Wen; Lin, Chang-Jui; Nakano, Motohiro; Yang, Chen-I; Wan, Wun-Long; Lai, Long-Li
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 8
• Pages of publication: 3044 - 3047
• a: 15.7038 ± 0.0012 Å
• b: 9.9564 ± 0.0007 Å
• c: 23.8274 ± 0.0018 Å
• α: 90°
• β: 93.468 ± 0.001°
• γ: 90°
• Cell volume: 3718.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No