Crystallography Open Database

Information card for entry 7156176

Preview

Coordinates	7156176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 N4 O
Calculated formula	C14 H14 N4 O
Title of publication	Readily functionalized AAA-DDD triply hydrogen-bonded motifs.
Authors of publication	Tong, Feng; Linares-Mendez, Iamnica J; Han, Yi-Fei; Wisner, James A.; Wang, Hong-Bo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	16
Pages of publication	2947 - 2954
a	7.753 ± 0.002 Å
b	14.532 ± 0.004 Å
c	11.144 ± 0.003 Å
α	90°
β	98.574 ± 0.006°
γ	90°
Cell volume	1241.5 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0444
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
230735 (current)	2019-11-17	cif/ Updating files of 7156176 Original log message: Adding full bibliography for 7156176.cif.	7156176.cif
207147	2018-03-28	cif/ Adding structures of 7156176 via cif-deposit CGI script.	7156176.cif