Information card for entry 1540395

Structure parameters

• Formula: C38 H38 B2 Fe N12 P6
• Calculated formula: C38 H38 B2 Fe N12 P6
• 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: 10.981 ± 0.0006 Å
• b: 13.5289 ± 0.0012 Å
• c: 15.9001 ± 0.001 Å
• α: 91.94 ± 0.005°
• β: 99.962 ± 0.004°
• γ: 111.752 ± 0.005°
• Cell volume: 2148.4 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No