Information card for entry 4505431

Structure parameters

• Common name: cββ.Py
• Chemical name: 5H,11H-Dibenzo[b,f][1,5]diazocine-6,12-dione, Pyridine Solvate
• Formula: C19 H15 N3 O2
• Calculated formula: C19 H15 N3 O2
• SMILES: O=C1Nc2c(C(=O)Nc3c1cccc3)cccc2.n1ccccc1
• Title of publication: Exploring Hydrogen-Bonded Structures: Synthesis and X-ray Crystallographic Screening of a Cisoid Cyclic Dipeptide Mini-Library
• Authors of publication: Gordon-Wylie, Scott W.; Teplin, Eleanor; Morris, James C.; Trombley, Margaret I.; McCarthy, Sean M.; Cleaver, William M.; Clark, George R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 789
• a: 10.7217 ± 0.0001 Å
• b: 10.8998 ± 0.0001 Å
• c: 27.6353 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3229.58 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No