Information card for entry 7032350

Structure parameters

• Formula: C20 H17 N4 O1.5
• Calculated formula: C20 H16.5 N4 O1.5
• SMILES: n1cccc2c3n(cnc3c3cccnc3c12)Cc1ccccc1.O.O
• Title of publication: Carbene based photochemical molecular assemblies for solar driven hydrogen generation.
• Authors of publication: Peuntinger, Katrin; Pilz, T. David; Staehle, Robert; Schaub, Markus; Kaufhold, Simon; Petermann, Lydia; Wunderlin, Markus; Görls, Helmar; Heinemann, Frank W.; Li, Jing; Drewello, Thomas; Vos, Johannes G.; Guldi, Dirk M.; Rau, Sven
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13683 - 13695
• a: 11.2481 ± 0.0003 Å
• b: 12.1858 ± 0.0005 Å
• c: 12.4532 ± 0.0006 Å
• α: 79.993 ± 0.002°
• β: 86.406 ± 0.002°
• γ: 85.159 ± 0.002°
• Cell volume: 1672.95 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7031798
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No