Information card for entry 4343606

Structure parameters

• Formula: C14 H10 N2 O
• Calculated formula: C14 H10 N2 O
• SMILES: O=c1[nH]c2c(cc1)c(ccc2)c1ccncc1
• Title of publication: Selection for a Single Self-Assembled Macrocycle from a Hybrid Metal-Ligand Hydrogen-Bonded (MLHB) Ligand Subunit.
• Authors of publication: Sommer, Samantha K.; Henle, Ernst A.; Zakharov, Lev N.; Pluth, Michael D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 14
• Pages of publication: 6910 - 6916
• a: 7.7275 ± 0.0011 Å
• b: 8.7217 ± 0.0012 Å
• c: 8.9532 ± 0.0012 Å
• α: 69.2 ± 0.003°
• β: 74.194 ± 0.003°
• γ: 75.677 ± 0.003°
• Cell volume: 535.09 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No