Crystallography Open Database

Information card for entry 1556416

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Coordinates	1556416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H69 N3 O5
Calculated formula	C49 H69 N3 O5
SMILES	O(c1c(OCCCCCC)cc2c(c3c(c4nc5cc(C(=O)N(CC)CC)ccc5nc24)cc(OCCCCCC)c(OCCCCCC)c3)c1)CCCCCC
Title of publication	Competing forces in the self-assembly of amide-functionalized discotic mesogens
Authors of publication	Yoshida, Jun; Bozek, Kevin J. A.; Thompson, John R.; Williams, Vance E.
Journal of publication	Soft Matter
Year of publication	2019
a	11.0971 ± 0.0002 Å
b	12.3679 ± 0.0003 Å
c	17.5421 ± 0.0003 Å
α	108.547 ± 0.0018°
β	98.9702 ± 0.0017°
γ	95.1342 ± 0.0017°
Cell volume	2229.65 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0918
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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