Information card for entry 7233416

Structure parameters

• Formula: C37 H30 Cl2 Mo N4 O4
• Calculated formula: C37 H30 Cl2 Mo N4 O4
• Title of publication: Intermolecular C‒H⋯O and n →π* and short intramolecular σ →π* interactions in the molybdenum(0) tetracarbonyl complex of a very twisted 14-membered tetraazaannulene macrocyclic ligand: structural and computational studies
• Authors of publication: Kia, Reza; Hosseini, Mahsa; Abdolrahimi, Amin; Mahmoudi, Melika
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 35
• Pages of publication: 5222
• a: 18.659 ± 0.007 Å
• b: 9.1804 ± 0.0008 Å
• c: 20.117 ± 0.003 Å
• α: 90°
• β: 99.31 ± 0.018°
• γ: 90°
• Cell volume: 3400.6 ± 1.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0977
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.1607
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No