Information card for entry 2233448

Structure parameters

• Chemical name: Benzoic acid‒3,4-bis[(pyridin-3-ylmethyl)amino]cyclobut-3-ene-1,2-dione (1/2)
• Formula: C30 H26 N4 O6
• Calculated formula: C30 H26 N4 O6
• SMILES: O=C1C(=O)C(=C1NCc1cccnc1)NCc1cccnc1.OC(=O)c1ccccc1.OC(=O)c1ccccc1
• Title of publication: Benzoic acid‒3,4-bis[(pyridin-3-ylmethyl)amino]cyclobut-3-ene-1,2-dione (1/2)
• Authors of publication: Lemmerer, Andreas; Bourne, Susan A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o384
• a: 24.617 ± 0.005 Å
• b: 6.0285 ± 0.0012 Å
• c: 17.806 ± 0.004 Å
• α: 90°
• β: 93.08 ± 0.03°
• γ: 90°
• Cell volume: 2638.7 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 for significantly intense reflections: 0.0436
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes