Information card for entry 4023010

Structure parameters

• Formula: C44 H56 B2 Fe N2 O2 P2
• Calculated formula: C44 H56 B2 Fe N2 O2 P2
• SMILES: [Fe]12345678([c]9([P@]([BH3])(N(C)[C@@H]([C@@H](OC)c%10ccccc%10)C)c%10ccccc%10)[cH]1[cH]2[cH]3[cH]49)[c]1([cH]8[cH]7[cH]6[cH]51)[P@]([BH3])(N(C)[C@@H]([C@@H](OC)c1ccccc1)C)c1ccccc1
• Title of publication: Study of the Reaction of Bulky Aryllithium Reagents with 3,4-Dimethyl-2,5-diphenyl-1,3,2-oxazaphospholidine-2-borane Derived from Ephedrine
• Authors of publication: Michel (Massoud S.) Stephan; Damjan Šterk; Barbara Modec; Barbara Mohar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8010 - 8018
• a: 9.284 ± 0.0001 Å
• b: 19.3628 ± 0.0002 Å
• c: 24.2448 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4358.35 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No