Information card for entry 7212411

Structure parameters

• Formula: C178 H70 Cl4 N8
• Calculated formula: C178 H70 Cl4 N8
• SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c(c5c7%11)c5c7c%13c%11c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c(c%23c(c8c8c(c%19c%19c(c(c%10c%12%13)c%14c%17%19)c98)c%21%23)c26)c1c1c2c%22C6([C-]%20c%18c8c9c%10c%12c(c(c45)c(c31)c%12c2c69)c7c(c%10c%168)c%11%15)C12[C-]3c4c5c6c3c3c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c(c8c8c(c%18c%19c%20c%21c%22c%23c%24c%20c(c%19c%178)c%16c8c%16c%17c(c%248)c8c%19c%20c(c(c5c5c%24c6c(c39)c%11c3c%12c6c(c%17c%19c6c(c%243)c%205)c%13c%15%16)c%22c4c%21c1%18)c%238)c27)c%10%14.[N+](C)(=C([C](N(C)C)N(C)C)N(C)C)C.c1c(Cl)c(ccc1)Cl.C(CC)CCC.[N+](=C(N(C)C)[C](N(C)C)N(C)C)(C)C.c1c(c(ccc1)Cl)Cl
• Title of publication: The formation of diamagnetic singly bonded (C70−)2 dimers in ionic complexes of fullerene C70 with tetrakis(dimethylaminoethylene)
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Simonov, Sergey V.; Yudanova, Evgeniya I.; Lyubovskaya, Rimma N.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3542
• a: 10.3429 ± 0.0005 Å
• b: 27.917 ± 0.001 Å
• c: 18.849 ± 0.001 Å
• α: 90°
• β: 101.261 ± 0.005°
• γ: 90°
• Cell volume: 5337.7 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No