Crystallography Open Database

Information card for entry 1571001

Preview

Coordinates	1571001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H33 N3 O3
Calculated formula	C42 H33 N3 O3
SMILES	O(c1ccc(c2nc(nc(n2)c2ccc(OCc3ccccc3)cc2)c2ccc(OCc3ccccc3)cc2)cc1)Cc1ccccc1
Title of publication	Differentiating aliphatic and aromatic alcohols using triazine-based supramolecular organogelators: end group-specific selective gelation with chain length of alcohols.
Authors of publication	Paul, Priya; Saha, Subhajit; Biradha, Kumar
Journal of publication	Soft matter
Year of publication	2024
Journal volume	20
Journal issue	11
Pages of publication	2568 - 2574
a	23.719 ± 0.003 Å
b	5.8937 ± 0.0007 Å
c	26.041 ± 0.003 Å
α	90°
β	117.009 ± 0.003°
γ	90°
Cell volume	3243.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1525
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
291072 (current)	2024-04-05	cif/ Updating files of 1571001 Original log message: Adding full bibliography for 1571001.cif.	1571001.cif
289827	2024-02-15	cif/ Adding structures of 1571001 via cif-deposit CGI script.	1571001.cif