Information card for entry 7200404

Structure parameters

• Formula: C88 H52 Br4 Fe2 N16 P
• Calculated formula: C88 H52 Br4 Fe2 N16 P
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Br[Fe]123(n4c5=Nc6[n]3c(=Nc3c7c(c(n13)N=c1[n]2c(N=c4c2c5cccc2)c2ccccc12)cccc7)c1ccccc61)Br.c12=Nc3[n]4c(=Nc5c6c(c7n5[Fe]54(n2c(=Nc2[n]5c(=N7)c4c2cccc4)c2c1cccc2)(Br)Br)cccc6)c1ccccc31
• Title of publication: Variable magnetotransport properties in the TPP[Fe(Pc)L2]2 system (TPP = tetraphenylphosphonium, Pc = phthalocyaninato, L = CN, Cl, and Br)
• Authors of publication: Yu, Derrick Ethelbhert C.; Matsuda, Masaki; Tajima, Hiroyuki; Kikuchi, Akira; Taketsugu, Tetsuya; Hanasaki, Noriaki; Naito, Toshio; Inabe, Tamotsu
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 718
• a: 21.41 ± 0.002 Å
• b: 21.41 ± 0.002 Å
• c: 7.5777 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3473.5 ± 0.6 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 6
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No