Information card for entry 7052874

Structure parameters

• Formula: C45 H44 N4 O3
• Calculated formula: C45 H44 N4 O3
• SMILES: Oc1c(cc(cc1c1[nH]c(c(n1)c1ccccc1)c1ccccc1)C)c1nc(c([nH]1)c1ccccc1)c1ccccc1.O1CCCC1.O1CCCC1
• Title of publication: Electronic/substituents influence on imidazole ring donor‒acceptor capacities using 1H-imidazo[4,5-f][1,10]phenanthroline frameworks
• Authors of publication: Eseola, Abiodun O.; Adepitan, Oluseyi; Görls, Helmar; Plass, Winfried
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 891
• a: 9.6376 ± 0.0004 Å
• b: 13.6428 ± 0.0006 Å
• c: 29.0057 ± 0.0009 Å
• α: 101.577 ± 0.002°
• β: 91.754 ± 0.002°
• γ: 104.734 ± 0.002°
• Cell volume: 3599.9 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1226
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No