Crystallography Open Database

Information card for entry 4022884

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Structure parameters

Formula	C53 H39 Cl3 O4
Calculated formula	C53 H39 Cl3 O4
SMILES	ClC(Cl)Cl.O(c1c(c2c(cc1)cccc2)c1c(OCCOc2c3ccccc3cc3ccccc23)ccc2c1cccc2)CCOc1c2ccccc2cc2ccccc12
Title of publication	Chiral Molecular Switches Based on Binaphthalene Molecules with Anthracene Moieties: CD Signal Due to Interchromophoric Exciton Coupling and Modulation of the CD Spectrum
Authors of publication	Cheng Wang; Lingyun Zhu; Junfeng Xiang; Yanxin Yu; Deqing Zhang; Zhigang Shuai; Daoben Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	4306 - 4312
a	8.3367 ± 0.0004 Å
b	15.6339 ± 0.0006 Å
c	32.1238 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4186.9 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1215
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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