Information card for entry 4080627

Structure parameters

• Formula: C38 H44 Cl N4 O2 Rh
• Calculated formula: C38 H44 Cl N4 O2 Rh
• SMILES: [Rh](=C(c1n(C2CCCCC2)c2ccccc2[n+]1C)c1n(C2CCCCC2)c2ccccc2[n+]1C)(Cl)(C#[O])C#[O].c1ccccc1C
• 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: 13.0449 ± 0.0003 Å
• b: 10.8494 ± 0.0002 Å
• c: 24.8892 ± 0.0005 Å
• α: 90°
• β: 97.84 ± 0.001°
• γ: 90°
• Cell volume: 3489.63 ± 0.12 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0479
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No