Information card for entry 4318196

Structure parameters

• Common name: CoTMPP C60
• Chemical name: C60 fullerene cobalt tetrakis(4-methoxy-phenyl)porphyrinate
• Formula: C108 H36 Co N4 O4
• Calculated formula: C108 H36 Co N4 O4
• SMILES: [Co]123n4c5=C(c6[n]1c(=C(c1n2c(C(=c2[n]3c(C(=c4cc5)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c(c8c(c9%13)c%15%18)c(c8c3c3c9c(c%198)c%17c8c%13c%15c%17c%18c%19c%20c%21c(c5c1c%21c%18c(c%17c98)c23)c(c6%10)c%11c%20c1c%19c%15c(c%16%13)c%14c%121)c47
• Title of publication: Synthesis and Structure of Multicomponent Crystals of Fullerenes and Metal Tetraarylporphyrins
• Authors of publication: Dmitri V. Konarev; Andrey Yu. Kovalevsky; Xue Li; Ivan S. Neretin; Alexey L. Litvinov; Natal'ya V. Drichko; Yury L. Slovokhotov; Philip Coppens; Rimma N. Lyubovskaya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3638 - 3646
• a: 13.1109 ± 0.0007 Å
• b: 15.3467 ± 0.0008 Å
• c: 16.4652 ± 0.0008 Å
• α: 90.617 ± 0.001°
• β: 110.376 ± 0.001°
• γ: 96.72 ± 0.001°
• Cell volume: 3079.6 ± 0.3 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.1056
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No