Information card for entry 2240193

Structure parameters

• Chemical name: 2-{12-Methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0^2,7^.0^11,15^]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene}propandinitrile
• Formula: C22 H12 N6
• Calculated formula: C22 H12 N6
• Title of publication: Crystal structure of 2-[12-methyl-14-phenyl-10,13,14,16-tetraazatetracyclo[7.7.0.0^2,7^.0^11,15^]hexadeca-1(16),2,4,6,9,11(15),12-heptaen-8-ylidene]propandinitrile
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Kashef, Hussein M. S.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: o1244 - o1245
• a: 35.968 ± 0.005 Å
• b: 4.6483 ± 0.0006 Å
• c: 26.596 ± 0.003 Å
• α: 90°
• β: 129.613 ± 0.0012°
• γ: 90°
• Cell volume: 3425.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0941
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes