Information card for entry 7050841

Structure parameters

• Formula: C45 H94 K2 N5 Ni3 O12 P3 S12
• Calculated formula: C45 H94 K2 N5 Ni3 O12 P3 S12
• SMILES: [Ni]123[S]4[Ni]5([S]6[Ni]7([S]1P(S7)(S3)=S)SP6(S5)=S)SP4(S2)=S.[N+](CCCCCC)(C)(C)C.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9
• Title of publication: Synthesis and structure of phases containing [Ni~3~P~3~S~12~]~3~^-^ crown-shaped trimers
• Authors of publication: Bujoli-Doeuff, Martine; Coste, Servane; Evain, Michel; Brec, Raymond; Massiot, Dominique; Jobic, Stéphane
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 910 - 914
• a: 18.296 ± 0.002 Å
• b: 29.174 ± 0.002 Å
• c: 13.5323 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7222.9 ± 1.2 ų
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No