Crystallography Open Database

Information card for entry 4037283

Preview

Coordinates	4037283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H30 Cl2 N6
Calculated formula	C34 H30 Cl2 N6
SMILES	CC(C)c1ccc(cc1)n1nnc(c1c1n(c2ccc(C(C)C)cc2)nnc1c1ccc(cc1)Cl)c1ccc(cc1)Cl
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	14.415 ± 0.004 Å
b	16.688 ± 0.005 Å
c	12.739 ± 0.004 Å
α	90°
β	97.053 ± 0.006°
γ	90°
Cell volume	3041.3 ± 1.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.769
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.	4037283.cif