Information card for entry 4080626

Structure parameters

• Formula: C29 H36 Cl N4 O3 Rh
• Calculated formula: C29 H36 Cl N4 O3 Rh
• SMILES: [Rh]([C](=c1n(C)c2ccccc2n1C(C)C)=c1n(C)c2ccccc2n1C(C)C)(Cl)(C#[O])C#[O].O1CCCC1
• Title of publication: Synthetic Modification of Acyclic Bent Allenes (Carbodicarbenes) and Further Studies on Their Structural Implications and Reactivities
• Authors of publication: Chen, Wen-Ching; Hsu, Yu-Chen; Lee, Ching-Yu; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2435
• a: 13.1488 ± 0.0004 Å
• b: 9.3115 ± 0.0002 Å
• c: 25.2926 ± 0.0009 Å
• α: 90°
• β: 110.559 ± 0.003°
• γ: 90°
• Cell volume: 2899.48 ± 0.16 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: 0.0594
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No