Information card for entry 2236732

Structure parameters

• Chemical name: 4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate‒ <i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
• Formula: C33 H25 N5 O2 S
• Calculated formula: C33 H25 N5 O2 S
• Title of publication: 4-(Naphthalene-2-carboxamido)pyridin-1-ium thiocyanate‒<i>N</i>-(pyridin-4-yl)naphthalene-2-carboxamide (1/1)
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Butcher, Ray J.; Öztürk Yildirim, Sema; Hussain, Rizwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3002
• a: 8.2667 ± 0.0004 Å
• b: 12.9008 ± 0.0007 Å
• c: 13.5579 ± 0.0008 Å
• α: 84.047 ± 0.005°
• β: 77.566 ± 0.005°
• γ: 71.684 ± 0.005°
• Cell volume: 1339.45 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes