Crystallography Open Database

Information card for entry 4107087

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Structure parameters

Formula	C46 H44 F14 N2 O4
Calculated formula	C46 H44 F14 N2 O4
SMILES	FC(F)(CN1C(=O)c2c3c(c4C(=O)N(C(=O)c5c6c(c(C1=O)c2c45)c(c(c(c6CC)CC)CC)CC)CC(F)(F)C(F)(F)C(F)(F)F)c(c(c(c3CC)CC)CC)CC)C(F)(F)C(F)(F)F
Title of publication	One-Pot Synthesis of Stable NIR Tetracene Diimides via Double Cross-Coupling
Authors of publication	Wan Yue; Jing Gao; Yan Li; Wei Jiang; Simone Di Motta; Fabrizia Negri; Zhaohui Wang
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	18054 - 18057
a	27.048 ± 0.006 Å
b	14.838 ± 0.003 Å
c	11.731 ± 0.003 Å
α	90°
β	101.587 ± 0.003°
γ	90°
Cell volume	4612.2 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1465
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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