Information card for entry 7034859

Structure parameters

• Formula: C103 H35 Mo N O2 P2
• Calculated formula: C103 H35 Mo N O2 P2
• SMILES: [Mo]12345([C]67c8c9c%10c6c6c%11c%12[C]1=7c1c7c8c8c%13c9c9c%14c%10c%10c6c6c%11c%11c%15c%12c1c1c%12c7c8c7c8c%13c9c9c%13c%14c%10c%10c6c6c%11c%11c%15c1c1c%12c7c7c8c9c8c%13c%10c6c6c%11c1c7c86)([cH]1[cH]5[cH]4[cH]3[cH]21)(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Anionic coordination complexes of C60 and C70 with cyclopentadienyl and pentamethylcyclopentadienyl molybdenum dicarbonyl.
• Authors of publication: Konarev, Dmitri V.; Kuzmin, Alexey V.; Troyanov, Sergey I.; Nakano, Yoshiaki; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 9672 - 9681
• a: 21.454 ± 0.001 Å
• b: 16.3401 ± 0.001 Å
• c: 19.835 ± 0.0008 Å
• α: 90°
• β: 117.151 ± 0.003°
• γ: 90°
• Cell volume: 6187.2 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.81036 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No