Information card for entry 4024025

Structure parameters

• Common name: DNUDCC
• Chemical name: 1,8-Di(1-naphthalenyl)ureayl-3,6-dichloro-carbazole
• Formula: C52 H62 Cl2 N6 O4
• Calculated formula: C52 H62 Cl2 N6 O4
• SMILES: Clc1cc(NC(=O)Nc2c3ccccc3ccc2)c2[nH]c3c(NC(=O)Nc4c5ccccc5ccc4)cc(Cl)cc3c2c1.[O-]C(=O)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: 2-Dimensional Analytic Approach for Anion Differentiation with Chromofluorogenic Receptors
• Authors of publication: T. Daniel Thangadurai; N. Jiten Singh; In-Chul Hwang; Jung Woo Lee; R. Prakash Chandran; Kwang S. Kim
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5461 - 5464
• a: 11.5494 ± 0.0007 Å
• b: 26.2674 ± 0.0017 Å
• c: 32.45 ± 0.002 Å
• α: 90°
• β: 96.146 ± 0.002°
• γ: 90°
• Cell volume: 9787.8 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3114
• Residual factor for significantly intense reflections: 0.1304
• Weighted residual factors for significantly intense reflections: 0.2754
• Weighted residual factors for all reflections included in the refinement: 0.36
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No