Information card for entry 4022812

Structure parameters

• Formula: C109 H56 Co N4
• Calculated formula: C109 H56 Co N4
• SMILES: [Co]123N4C5=CC6=[N]3C(=Cc3n2c(C=C2[N]1=C(C=C4C(=C5CC)CC)C(=C2CC)CC)c(c3CC)CC)C(=C6CC)CC.C123C4(c5c6c7c1c1c8c2c2c9c4c4c5c5c%10c6c6c7c7c1c1c%11c8c8c2c2c9c9c4c4c5c5c%10c%10c6c6c7c1c1c7c%11c8c8c2c2c9c4c4c5c5c%10c6c1c1c7c8c2c4c51)C3c1ccccc1.c1ccccc1
• Title of publication: Electrosynthesis and Characterization of 1,2-Dibenzyl C~60~: A Revisit
• Authors of publication: Min Zheng; Fangfang Li; Zujin Shi; Xiang Gao; Karl M. Kadish
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2538 - 2542
• a: 14.0652 ± 0.0012 Å
• b: 14.3088 ± 0.0012 Å
• c: 17.4459 ± 0.0015 Å
• α: 87.15 ± 0.002°
• β: 75.536 ± 0.001°
• γ: 76.178 ± 0.002°
• Cell volume: 3301.2 ± 0.5 ų
• Cell temperature: 187 ± 2 K
• Ambient diffraction temperature: 187 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No