Information card for entry 7055989

Structure parameters

• Formula: C53 H36 Br2
• Calculated formula: C53 H36 Br2
• SMILES: Brc1c2c3c(ccc4c(Br)c5C6c7c(cccc7)C(c7c6cccc7)c5c(c34)cc2)c2c1C1c3c(C2c2c1cccc2)cccc3.c1c(cc(cc1C)C)C
• 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: 8.3886 ± 0.0007 Å
• b: 9.0069 ± 0.0008 Å
• c: 14.5283 ± 0.0013 Å
• α: 76.634 ± 0.008°
• β: 89.729 ± 0.007°
• γ: 64.661 ± 0.008°
• Cell volume: 959.66 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No