Crystallography Open Database

Information card for entry 7224068

Preview

Coordinates	7224068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C94 H82 Cl0 Cu2 N8 O10 P4
Calculated formula	C94 H84 Cu2 N8 O10 P4
SMILES	c1c(c2c(cccc2)[nH]1)C=[N]1NC(C2N[N](=Cc3c[nH]c4c3cccc4)[Cu]([O]=2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)c2ccccc2)=[O][Cu]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC
Title of publication	A binuclear Cu(I) complex as novel catalyst towards direct synthesis of N‒2‒aryl‒substituted‒1,2,3‒triazoles from chalcones
Authors of publication	Singh, Divya Pratap; Allam, Bharat Kumar; Singh, Rahul; Singh, Krishna Nand; Singh, Vinod Prasad
Journal of publication	RSC Adv.
Year of publication	2016
a	12.557 ± 0.0014 Å
b	21.963 ± 0.002 Å
c	16.506 ± 0.0018 Å
α	90°
β	103.072 ± 0.01°
γ	90°
Cell volume	4434.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.1072
Residual factor for significantly intense reflections	0.0565
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1407
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
175319 (current)	2016-01-30	cif/ Adding structures of 7224067, 7224068 via cif-deposit CGI script.	7224068.cif