Crystallography Open Database

Information card for entry 1559420

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Structure parameters

Formula	C18 H30 O3
Calculated formula	C18 H30 O3
SMILES	c1c(c(cc(c1C(C)(C)C)OC)C(C)(C)C)OCCOC
Title of publication	Self-Assembled Solute Networks in Crowded Electrolyte Solutions and Nanoconfinement of Charged Redoxmer Molecules
Authors of publication	Shkrob, Ilya A.; Li, Tao; Sarnello, Erik; Robertson, Lily A.; Zhao, Yuyue; Farag, Hossam; Yu, Zhou; Zhang, Jingjing; Bheemireddy, Sambasiva R.; Z, Y; Assary, Rajeev S.; Ewoldt, Randy H.; Cheng, Lei; Zhang, Lu
Journal of publication	The Journal of Physical Chemistry B
Year of publication	2020
a	6.8022 ± 0.0005 Å
b	9.2501 ± 0.0007 Å
c	15.7435 ± 0.0012 Å
α	73.83 ± 0.001°
β	83.495 ± 0.001°
γ	69.502 ± 0.001°
Cell volume	891.03 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1041
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1559420.cif
258643	2020-10-30	cif/ Adding structures of 1559420 via cif-deposit CGI script.	1559420.cif