Information card for entry 7118838

Structure parameters

• Chemical name: azaheptalene
• Formula: C38 H12 F10 N4
• Calculated formula: C38 H12 F10 N4
• SMILES: Fc1c(F)c(F)c(F)c(c2c3ccn4c3c3c(ccn3c3c2c2c(cccc2)n3)c(c2c4nc3ccccc23)c2c(F)c(F)c(F)c(F)c2F)c1F
• Title of publication: Metal assisted cyclomerization of benzodipyrrins into expanded norroles, aza-heptalene and acyclic dimers.
• Authors of publication: Gadekar, Santosh C.; Reddy, Baddigam K.; Panchal, Santosh P.; Anand, Venkataramanarao G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 24
• Pages of publication: 4565 - 4568
• a: 6.799 ± 0.003 Å
• b: 8.219 ± 0.003 Å
• c: 13.376 ± 0.004 Å
• α: 82.308 ± 0.009°
• β: 75.542 ± 0.007°
• γ: 83.754 ± 0.01°
• Cell volume: 715.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1656
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.3271
• Weighted residual factors for all reflections included in the refinement: 0.3393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No