Information card for entry 8105626

Structure parameters

• Formula: C34 H34 Br N5 O2
• Calculated formula: C34 H34 Br N5 O2
• SMILES: Brc1cccc(/C=N/N2C(=O)c3ccccc3C32c2ccc(cc2Oc2cc(ccc32)N(CC)CC)N(CC)CC)n1
• Title of publication: Crystal structure of (E)-2-(((6-bromopyridin-2-yl)methylene)amino)-3′,6′-bis(diethylamino)spiro[isoindoline-1,9′-xanthen]-3-one, C34H34N5O2Br
• Authors of publication: Xing, Ai-Ping; Zeng, Dai; Wang, Xin-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 309 - 311
• a: 21.36266 ± 0.00013 Å
• b: 11.83583 ± 0.00008 Å
• c: 12.09985 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3059.38 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No