Information card for entry 7062851

Structure parameters

• Formula: C25 H19 B F4 Mo N6 O2
• Calculated formula: C25 H19 B F4 Mo N6 O2
• SMILES: [Mo]1234([CH]5=[CH]1c1c(C45)cc4c(c1)cccc4)([n]1n(ccc1)C(n1[n]2ccc1)n1[n]3ccc1)(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Benz[e]indenyl and benz[f]indenyl molybdenum compounds: evidence of the η3-coordination mode
• Authors of publication: Štěpán, Jiří; Vinklárek, Jaromír; Císařová, Ivana; Dostál, Libor; Honzíček, Jan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 46
• Pages of publication: 21396 - 21403
• a: 31.3843 ± 0.0013 Å
• b: 9.9942 ± 0.0005 Å
• c: 17.0209 ± 0.0008 Å
• α: 90°
• β: 112.335 ± 0.002°
• γ: 90°
• Cell volume: 4938.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No