Information card for entry 1570368

Structure parameters

• Common name: NO2-PDI
• Formula: C34 H29 N3 O6
• Calculated formula: C34 H29 N3 O6
• Title of publication: Unveiling the topology of partially disordered micro-crystalline nitro-perylenediimide with X-aggregate stacking: an integrated approach.
• Authors of publication: Mathew, Renny; Mazumder, Aniruddha; Kumar, Praveen; Matula, Julie; Mohamed, Sharmarke; Brazda, Petr; Hariharan, Mahesh; Thomas, Brijith
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 490 - 499
• a: 36.1 ± 0.6 Å
• b: 19.23 ± 0.07 Å
• c: 7.97 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5533 ± 10 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.3278
• Residual factor for significantly intense reflections: 0.223
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections included in the refinement: 3.9855
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No