Information card for entry 4031749

Structure parameters

• Formula: C25 H27 N3 O2
• Calculated formula: C25 H27 N3 O2
• SMILES: O(c1cc(c(cc1N1CCCC1)OC)/C=C/c1cc(c2cc(C)ccn2)ncc1)C
• Title of publication: Asymmetrically Substituted and π-Conjugated 2,2'-Bipyridine Derivatives: Synthesis, Spectroscopy, Computation, and Crystallography.
• Authors of publication: Bodapati, Ramakrishna; Sarma, Monima; Kanakati, Arunkumar; Das, Samar K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12482 - 12491
• a: 7.5975 ± 0.0014 Å
• b: 10.5316 ± 0.0019 Å
• c: 27.162 ± 0.005 Å
• α: 90°
• β: 97.953 ± 0.003°
• γ: 90°
• Cell volume: 2152.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No