Information card for entry 4302302

Structure parameters

• Formula: C15 H18 N2 O
• Calculated formula: C15 H18 N2 O
• SMILES: O(c1cc(Nc2ncccc2)ccc1)CC(C)C
• Title of publication: Spectroscopy and Electronic Structures of Ru~2~(ap)~4~-alkynyl Compounds
• Authors of publication: Zhang, Lei; Xi, Bin; Po-Chun Liu, Isiah; Choudhuri, M. M. R.; Crutchley, Robert J.; Updegraff, James B.; Protasiewicz, John D.; Ren, Tong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 5187 - 5194
• a: 5.4091 ± 0.0014 Å
• b: 10.027 ± 0.003 Å
• c: 12.418 ± 0.003 Å
• α: 75.868 ± 0.003°
• β: 86.406 ± 0.003°
• γ: 83.215 ± 0.003°
• Cell volume: 648.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4338544
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No