Information card for entry 7034860

Structure parameters

• Formula: C44 H41 Mo N O3 P2
• Calculated formula: C44 H41 Mo N O3 P2
• SMILES: [Mo]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.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: 13.927 ± 0.001 Å
• b: 18.956 ± 0.001 Å
• c: 13.716 ± 0.001 Å
• α: 90°
• β: 91.01 ± 0.01°
• γ: 90°
• Cell volume: 3620.5 ± 0.4 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: 0.042
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No