Information card for entry 4310025

Structure parameters

• Common name: KHAP
• Chemical name: potassium salt of 1,3,4,6,7,9-Hexaazaphenalenyl anion
• Formula: C7 H7 K N6 O2
• Calculated formula: C7 H7 K N6 O2
• SMILES: [K+].[n-]1cnc2c3c1ncnc3ncn2.O.O
• Title of publication: Hexaazaphenalenyl Anion Revisited: A Highly Symmetric Planar π System with Multiple-Networking Ability for Self-Assembled Metal Complexation
• Authors of publication: Shuichi Suzuki; Yasushi Morita; Kozo Fukui; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Kazuhiro Nakasuji
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 8197 - 8199
• a: 10.2649 ± 0.0006 Å
• b: 14.924 ± 0.001 Å
• c: 6.6971 ± 0.0003 Å
• α: 90°
• β: 111.818 ± 0.002°
• γ: 90°
• Cell volume: 952.46 ± 0.1 ų
• Cell temperature: 200.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No