Information card for entry 7009443

Structure parameters

• Formula: C46 H43 Cl3 N3 Ni3 O3 P3
• Calculated formula: C46 H43 Cl3 N3 Ni3 O3 P3
• SMILES: [Ni]123Oc4ccccc4C=[N]3CC[P]1([Ni]13[N](=Cc4c(O3)cccc4)CC[P]1([Ni]13[N](=Cc4c(O3)cccc4)CC[P]21c1ccccc1)c1ccccc1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Preparation of a cyclic trimer with a Ni3P3 core: aggregation and conformation driven by steric demand †
• Authors of publication: Scherhag, Gunter; Spicer, Mark D.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1237
• a: 12.698 ± 0.003 Å
• b: 18.833 ± 0.003 Å
• c: 19.677 ± 0.003 Å
• α: 90 ± 0.003°
• β: 107.16 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 4496.1 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 150.2 ± 0.5 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1243
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.0893
• Goodness-of-fit parameter for all reflections: 1.013
• Goodness-of-fit parameter for significantly intense reflections: 1.123
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No