Information card for entry 2234088

Structure parameters

• Common name: 6<i>H</i>,13<i>H</i>-5:12,7:14- Dimethanodinaphtho[2,3-<i>d</i>:2,3-<i>i</i>][1,3,6,8]tetraazecine
• Chemical name: 1,12,14,25- tetraazaheptacyclo[12.12.1.1^12,25^.0^2,11^.0^4,9^.0^15,24^.0^17,22^]octacosa- 2,4(9),5,7,10,15,17(22),18,20,23-decaene
• Formula: C24 H20 N4
• Calculated formula: C24 H20 N4
• SMILES: c1ccc2c(c1)cc1c(c2)N2CN3CN1CN(C2)c1c3cc2c(c1)cccc2
• Title of publication: 6<i>H</i>,13<i>H</i>-5,12:7,14-Dimethanodinaphtho[2,3-<i>d</i>:2,3-<i>i</i>][1,3,6,8]tetraazecine
• Authors of publication: Rivera, Augusto; Maldonado, Mauricio; Ríos-Motta, Jaime; Fejfarová, Karla; Dušek, Michal
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1061
• a: 7.1996 ± 0.0002 Å
• b: 7.1996 ± 0.0002 Å
• c: 17.4511 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 904.56 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections: 1.85
• Goodness-of-fit parameter for all reflections included in the refinement: 1.85
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes