Information card for entry 7040019

Structure parameters

• Formula: C74 H50 Fe N7 P2
• Calculated formula: C74 H50 Fe N7 P2
• SMILES: c12=Cc3c4ccccc4c4C=c5c6c(c7C=c8c9ccccc9c9=Cc(c%10c1cccc%10)[n]2[Fe](C#N)(C#N)([n]57)(n89)n34)cccc6.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A giant negative magnetoresistance effect in an iron tetrabenzoporphyrin complex.
• Authors of publication: Nishi, Miki; Ikeda, Mitsuo; Kanda, Akinori; Hanasaki, Noriaki; Hoshino, Norihisa; Akutagawa, Tomoyuki; Matsuda, Masaki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16604 - 16609
• a: 10.5787 ± 0.0008 Å
• b: 12.4102 ± 0.001 Å
• c: 12.9849 ± 0.0009 Å
• α: 85.847 ± 0.006°
• β: 68.108 ± 0.005°
• γ: 65.248 ± 0.005°
• Cell volume: 1429.4 ± 0.2 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No