Information card for entry 4070316

Structure parameters

• Formula: C19 H29 B F3 N8 O4 P S W
• Calculated formula: C19 H29 B F3 N8 O4 P S W
• SMILES: [WH]12([P](C)(C)C)([N]3CC(=CC=3C)C)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)N=O.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Michael−Aldol Ring Closures with Dihapto-Coordinated Pyrrole Complexes and the Synthesis of Tetrahydroindole Cores
• Authors of publication: Welch, Kevin D.; Harrison, Daniel P.; Sabat, Michal; Hejazi, Emily Z.; Parr, Brendan T.; Fanelli, Matthew G.; Gianfrancesco, Nicole A.; Nagra, Dalsher S.; Myers, William H.; Harman, W. Dean
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5960
• a: 11.8772 ± 0.0003 Å
• b: 8.4775 ± 0.0002 Å
• c: 27.0201 ± 0.0006 Å
• α: 90°
• β: 90.957 ± 0.001°
• γ: 90°
• Cell volume: 2720.25 ± 0.11 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No