Information card for entry 7116667

Structure parameters

• Formula: C49 H62 N6 O3
• Calculated formula: C49 H62 N6 O3
• SMILES: n1[nH]c(cc1c1ccc2ccccc2c1)c1nc(ccc1)c1[nH]nc(c1)c1cc2ccccc2cc1.O=C([O-])C.[N+](CCCC)(CCCC)(CCCC)CCCC.O
• Title of publication: Molecular self-recognition: a chiral [Mn(II)6] wheel via donor-acceptor pi^...^pi contacts and H-bonds
• Authors of publication: L. A. Barrios; J. Salinas-Uber; O. Roubeau; S. J. Teat; G. Aromi
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 4631
• a: 14.623 ± 0.003 Å
• b: 16.641 ± 0.004 Å
• c: 18.326 ± 0.004 Å
• α: 90°
• β: 101.777 ± 0.003°
• γ: 90°
• Cell volume: 4365.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0659
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No