Information card for entry 7028499

Structure parameters

• Formula: C73.5 H108 Cl3 N6 Ni3 O4.5 S3
• Calculated formula: C69 H96 N6 Ni3 O3 S3
• SMILES: [Ni]123Oc4c(C(=[N]3CC([N]2=Cc2c(S1)c1c(S[Ni]35Oc6c(C(=[N]5CC([N]3=C1)(C)C)C)cc(cc6C(C)(C)C)C(C)(C)C)c1c2S[Ni]23Oc5c(C(=[N]3CC([N]2=C1)(C)C)C)cc(cc5C(C)(C)C)C(C)(C)C)(C)C)C)cc(cc4C(C)(C)C)C(C)(C)C
• Title of publication: A streamlined synthesis of extended thiophloroglucinol ligands and their trinuclear Ni(II)3 complexes.
• Authors of publication: Feldscher, Bastian; Theil, Hubert; Stammler, Anja; Bögge, Hartmut; Glaser, Thorsten
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 10
• Pages of publication: 4102 - 4114
• a: 12.1982 ± 0.0012 Å
• b: 13.1994 ± 0.0015 Å
• c: 24.094 ± 0.003 Å
• α: 87.884 ± 0.004°
• β: 83.96 ± 0.004°
• γ: 88.575 ± 0.004°
• Cell volume: 3854.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1005
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1611
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No