Information card for entry 2210245

Structure parameters

• Chemical name: (1R)-6,9,15,18,21-Pentaazapentacyclo[12.7.0.0^1,18^.0^2,7^.0^8,13^]henicosa- 2,4,6,8(13),9,11,14-heptaene
• Formula: C16 H15 N5
• Calculated formula: C16 H15 N5
• SMILES: n1cccc2c1c1ncccc1C13N(CCN=C23)CCN1
• Title of publication: (1R)-6,9,15,18,21-Pentaazapentacyclo[12.7.0.0^1,18^.0^2,7^.0^8,13^]henicosa-2,4,6,8(13),9,11,14-heptaene
• Authors of publication: Lin, Long; Qiu, Yong-Cai; Zeng, Rong-Hua; Wu, Jian-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3739 - o3741
• a: 10.7254 ± 0.0002 Å
• b: 13.0587 ± 0.0003 Å
• c: 10.2122 ± 0.0002 Å
• α: 90°
• β: 111.609 ± 0.001°
• γ: 90°
• Cell volume: 1329.79 ± 0.05 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes