Information card for entry 7114115

Structure parameters

• Formula: C18 H13 Cl2 N3 O2
• Calculated formula: C18 H3 Cl2 N3 O2
• SMILES: c1ccccc1NC(=O)c1c(c(c(C(=O)Nc2ccccc2)[nH]1)Cl)Cl
• Title of publication: Solution and solid-state studies of 3,4-dichloro-2,5-diamidopyrroles: formation of an unusual anionic narcissistic dimerElectronic supplementary information (ESI) available: synthesis and characterisation of compounds 3 and 4. See http://www.rsc.org/suppdata/cc/b2/b200980c/
• Authors of publication: Camiolo, Salvatore; Gale, Philip A.; Hursthouse, Michael B.; Light, Mark E.; Shi, Andy J.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 758
• a: 33.485 ± 0.002 Å
• b: 7.9757 ± 0.0004 Å
• c: 12.4468 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3324.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2061
• Residual factor for significantly intense reflections: 0.0796
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.293
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No