Information card for entry 7027011

Structure parameters

• Formula: C29 H38 Mo N2 O3
• Calculated formula: C29 H38 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(\Nc1c(C(C)C)cccc1C(C)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: 10.8448 ± 0.0011 Å
• b: 19.285 ± 0.002 Å
• c: 14.3146 ± 0.0014 Å
• α: 90°
• β: 101.993 ± 0.008°
• γ: 90°
• Cell volume: 2928.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No