Information card for entry 7027012

Structure parameters

• Formula: C35 H42 Mo N2 O3
• Calculated formula: C35 H42 Mo N2 O3
• SMILES: [Mo]12345([c]6([c]1(C(C)C)[cH]2[cH]3[cH]4[c]56C(C)C)/N=C(/c1ccc(C)cc1)Nc1c(C(C)C)cccc1C(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of some very bulky N,N′-disubstituted amidines and initial studies of their coordination chemistry †
• Authors of publication: Boeré, René T.; Klassen, Vicki; Wolmershäuser, Gotthelf
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 24
• Pages of publication: 4147
• a: 9.7485 ± 0.0012 Å
• b: 10.5118 ± 0.0013 Å
• c: 18.577 ± 0.003 Å
• α: 73.567 ± 0.011°
• β: 80.949 ± 0.011°
• γ: 64.73 ± 0.01°
• Cell volume: 1649.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0627
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No