Information card for entry 7210965

Structure parameters

• Formula: C13 H13 I N2 O
• Calculated formula: C13 H13 I N2 O
• SMILES: c1cccc2[nH+]c3ccccc3c(c12)N.[I-].O
• Title of publication: Solvent-bridged frameworks of hydrogen bonds in crystals of 9-aminoacridinium halides
• Authors of publication: Trzybiński, Damian; Sikorski, Artur
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6808
• a: 10.087 ± 0.002 Å
• b: 18.483 ± 0.004 Å
• c: 7.299 ± 0.002 Å
• α: 90°
• β: 103.53 ± 0.03°
• γ: 90°
• Cell volume: 1323 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0905
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No