Information card for entry 1548994

Structure parameters

• Formula: C22 H35 N
• Calculated formula: C22 H35 N
• SMILES: N(C1CCCCC1)(C1CCCCC1)Cc1c(cc(cc1C)C)C
• Title of publication: Redox and photocatalytic properties of a Ni^II complex with a macrocyclic biquinazoline (Mabiq) ligand.
• Authors of publication: Grübel, Michael; Bosque, Irene; Altmann, Philipp J.; Bach, Thorsten; Hess, Corinna R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 3313 - 3317
• a: 17.6983 ± 0.0015 Å
• b: 6.2954 ± 0.0006 Å
• c: 17.442 ± 0.0015 Å
• α: 90°
• β: 102.677 ± 0.003°
• γ: 90°
• Cell volume: 1896 ± 0.3 ų
• Cell temperature: 135 K
• Ambient diffraction temperature: 135 K
• Number of distinct elements: 3
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No