Crystallography Open Database

Information card for entry 8105132

Preview

Coordinates	8105132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N3 O2
Calculated formula	C15 H11 N3 O2
SMILES	O(c1nc(nc(OCC#C)n1)c1ccccc1)CC#C
Title of publication	The crystal structure of 2-phenyl-4,6-bis(prop-2-yn-1-yloxy)-1,3,5-triazine, C15H11N3O2
Authors of publication	Li, Jin; Chen, Yan; Wu, Ziqing; Liu, Yali; Yin, Dachuan; Zuo, Zhenyu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	433 - 435
a	8.468 ± 0.0005 Å
b	9.7578 ± 0.0005 Å
c	10.2101 ± 0.0006 Å
α	104.578 ± 0.005°
β	111.882 ± 0.006°
γ	106.589 ± 0.005°
Cell volume	686.77 ± 0.09 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250.15 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	0.0474
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1261
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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

Version history

Revision	Date	Message	Files
274875 (current)	2022-05-04	cif/ Adding structures of 8105132 via cif-deposit CGI script.	8105132.cif