Information card for entry 7055990

Structure parameters

• Formula: C221 H140 Br8 N4 O8
• Calculated formula: C221 H140 Br8 N4 O8
• Title of publication: Extended cavity pyrene-based iptycenes for the turn-off fluorescence detection of RDX and common nitroaromatic explosives
• Authors of publication: Khasanov, Albert F.; Kopchuk, Dmitry S.; Kovalev, Igor S.; Taniya, Olga S.; Giri, Kousik; Slepukhin, Pavel A.; Santra, Sougata; Rahman, Matiur; Majee, Adinath; Charushin, Valery N.; Chupakhin, Oleg N.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 2309
• a: 13.0874 ± 0.0006 Å
• b: 15.5471 ± 0.0012 Å
• c: 22.686 ± 0.002 Å
• α: 70.666 ± 0.007°
• β: 88.978 ± 0.008°
• γ: 67.069 ± 0.006°
• Cell volume: 3978.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No