Information card for entry 7229636

Structure parameters

• Chemical name: bis([1,2,3]triazolo)[1,5-a:5',1'-k][1,10]phenanthroline
• Formula: C12 H22 N4 O2
• Calculated formula: C12 H22 N4 O2
• SMILES: O=C1C(=O)C(=C1NCCN(C)C)NCCN(C)C
• Title of publication: Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring
• Authors of publication: Prohens, Rafel; Portell, Anna; Vallcorba, Oriol; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 237
• a: 29.624 ± 0.0017 Å
• b: 6.0611 ± 0.0002 Å
• c: 8.6488 ± 0.0003 Å
• α: 90°
• β: 101.974 ± 0.004°
• γ: 90°
• Cell volume: 1519.14 ± 0.12 ų
• Cell temperature: 333 K
• Ambient diffraction temperature: 333 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor R(I) for significantly intense reflections: 0.039
• Goodness-of-fit parameter for all reflections: 10.589
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No