Crystallography Open Database

Information card for entry 4037280

Preview

Coordinates	4037280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 N7 O2
Calculated formula	C32 H27 N7 O2
SMILES	c1ccccc1c1c(c2c(c3ccccc3)nnn2c2ccc(cc2)OC)n(c2ccc(cc2)OC)nn1.C(#N)C
Title of publication	Cu(II)-Catalyzed Oxidative Formation of 5,5'-Bistriazoles.
Authors of publication	Brassard, Christopher J.; Zhang, Xiaoguang; Brewer, Christopher R.; Liu, Peiye; Clark, Ronald J.; Zhu, Lei
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	24
Pages of publication	12091 - 12105
a	10.074 ± 0.004 Å
b	12.014 ± 0.004 Å
c	13.149 ± 0.005 Å
α	63.293 ± 0.004°
β	83.12 ± 0.004°
γ	76.074 ± 0.004°
Cell volume	1379.7 ± 0.9 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0417
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
235888 (current)	2019-11-24	cif/ Adding structures of 4037274, 4037275, 4037276, 4037277, 4037278, 4037279, 4037280, 4037281, 4037282, 4037283 via cif-deposit CGI script.	4037280.cif