Information card for entry 7202018

Structure parameters

• Formula: C45 H38 B N3
• Calculated formula: C45 H38 B N3
• SMILES: [n+]12c3ccccc3c3ccccc3c1N(CC2)Cc1ncccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Supramolecular self-assembly and anion-dependence of copper(II) complexes with cationic dihydro-imidazo phenanthridinium (DIP)-containing ligands
• Authors of publication: Song, Yu-Fei; Kitson, Phil J.; Long, De-Liang; Parenty, Alexis D. C.; Thatcher, Robert J.; Cronin, Leroy
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1243
• a: 10.3685 ± 0.0007 Å
• b: 18.5863 ± 0.0011 Å
• c: 18.5508 ± 0.0011 Å
• α: 90°
• β: 104.445 ± 0.003°
• γ: 90°
• Cell volume: 3461.9 ± 0.4 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: 0.0794
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No