Information card for entry 7230080

Structure parameters

• Formula: C19 H14 I N O
• Calculated formula: C19 H14 I N O
• SMILES: Ic1ccc(O)cc1.n1c2c(cccc2)cc2c1cccc2
• Title of publication: Cocrystallization in vitamin B9 gels to construct stoichiometry-controlled isostructural materials
• Authors of publication: Bao, Junjie; Zhang, Zaiyong; Yan, Zhicheng; Wang, Jian-Rong; Mei, Xuefeng
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 12
• Pages of publication: 1644
• a: 7.301 ± 0.0003 Å
• b: 25.9817 ± 0.001 Å
• c: 9.1022 ± 0.0004 Å
• α: 90°
• β: 111.488 ± 0.002°
• γ: 90°
• Cell volume: 1606.61 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No