Information card for entry 1540394

Structure parameters

• Formula: C17 H16 B Mo N6 O2 P3
• Calculated formula: C17 H16 B Mo N6 O2 P3
• SMILES: [Mo]1234([N]5N(C=PC=5)[B](N5[N]1=CP=C5)(N1C=PC=[N]21)c1ccccc1)(C#[O])(C#[O])[CH](=[CH2]3)C4
• Title of publication: The first scorpionate ligand based on diazaphosphole.
• Authors of publication: Mlateček, Martin; Dostál, Libor; Růžičková, Zdeňka; Honzíček, Jan; Holubová, Jana; Erben, Milan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 46
• Pages of publication: 20242 - 20253
• a: 8.7379 ± 0.0007 Å
• b: 9.957 ± 0.0003 Å
• c: 13.2391 ± 0.0009 Å
• α: 104.609 ± 0.004°
• β: 96.252 ± 0.007°
• γ: 107.11 ± 0.003°
• Cell volume: 1044.19 ± 0.12 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No