Information card for entry 7214443

Structure parameters

• Chemical name: 1,10-Phenanthrolinium picrate
• Formula: C18 H11 N5 O7
• Calculated formula: C18 H11 N5 O7
• SMILES: [nH+]1cccc2c1c1ncccc1cc2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts
• Authors of publication: Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4508
• a: 13.509 ± 0.005 Å
• b: 7.028 ± 0.003 Å
• c: 18.804 ± 0.007 Å
• α: 90°
• β: 98.116 ± 0.006°
• γ: 90°
• Cell volume: 1767.4 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0863
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No