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Information card for entry 4024025
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Coordinates | 4024025.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | DNUDCC |
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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 Å3 |
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 |
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