Information card for entry 7041778

Structure parameters

• Common name: C92 H52 N20 Mn2 P
• Formula: C92 H52 Mn2 N20 P
• Calculated formula: C92 H52 Mn2 N20 P
• SMILES: c12=Nc3n4[Mn]56([n]2c(c2c1cccc2)N=c1n5c(=Nc2c5ccccc5c(=Nc4c4ccccc34)[n]62)c2c1cccc2)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12=Nc3n4c(N=c5c6c(c7[n]5[Mn]54([n]2c(c2c1cccc2)N=c1n5c(=N7)c2c1cccc2)(C#N)C#N)cccc6)c1ccccc31
• Title of publication: The magnetoresistance effect in a conducting molecular crystal consisting of dicyano(phthalocyaninato)manganese(iii).
• Authors of publication: Matsuda, Masaki; Yoshida, Gosuke; Yamaura, Jun-Ichi; Inabe, Tamotsu; Tajima, Hiroyuki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 6
• Pages of publication: 1892 - 1897
• a: 21.7113 ± 0.0011 Å
• b: 21.7113 ± 0.0011 Å
• c: 7.4439 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3508.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0848
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.702
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No