Crystallography Open Database

Information card for entry 1555244

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Structure parameters

Formula	C76 H78 O16 S4
Calculated formula	C76 H78 O16 S4
SMILES	c1(cccc2c1c1c(cccc1c1c3c4c2cccc4c2cccc(c2c2c(cccc2c3ccc1)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C)OS(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C
Title of publication	Synthesis and Chiroptical Properties of Double-Helical (M)- and (P)-o-Oligophenylenes.
Authors of publication	Chen, Jing-Xing; Han, Jian-Wei; Wong, Henry N. C.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4296 - 4299
a	13.3557 ± 0.0007 Å
b	13.3557 ± 0.0007 Å
c	44.138 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7873.1 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0848
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1641
Weighted residual factors for all reflections included in the refinement	0.1731
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555244.cif
238421	2019-11-24	cif/ Adding structures of 1555244 via cif-deposit CGI script.	1555244.cif