Information card for entry 4082028

Structure parameters

• Formula: C40 H42 N2 O2 Zn2
• Calculated formula: C40 H42 N2 O2 Zn2
• SMILES: C1(CCCCC1)[N]1=C2c3c([O]4[Zn]1([O]1c5c6C(=[N](C7CCCCC7)[Zn]41C)C=Cc1cccc(cc5)c61)C)ccc1cccc(c31)C=C2
• Title of publication: Organozinc Catalyst on a Phenalenyl Scaffold for Intramolecular Hydroamination of Aminoalkenes
• Authors of publication: Mukherjee, Arup; Sen, Tamal K.; Ghorai, Pradip Kr.; Mandal, Swadhin K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 23
• Pages of publication: 7213
• a: 9.035 ± 0.002 Å
• b: 12.178 ± 0.003 Å
• c: 14.405 ± 0.003 Å
• α: 90°
• β: 99.573 ± 0.004°
• γ: 90°
• Cell volume: 1562.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No