Crystallography Open Database

Information card for entry 7062532

Preview

Coordinates	7062532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Br Cl2 Cu N5 P2
Calculated formula	C39 H33 Br Cl2 Cu N5 P2
SMILES	Br[Cu]12[P](c3ccccc3)(c3n(nnc3c3[n]2c(N([P]1(c1ccccc1)c1ccccc1)C)ccc3)c1ccccc1)c1ccccc1.ClCCl
Title of publication	1,2,3-Triazolyl bisphosphine with pyridyl functionality: synthesis, copper(i) chemistry and application in click catalysis
Authors of publication	Sheokand, Sonu; Mohite, Manali A.; Mondal, Dipanjan; Rangarajan, Shalini; Balakrishna, Maravanji S.
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	28
Pages of publication	13538 - 13546
a	10.2611 ± 0.0003 Å
b	25.5075 ± 0.0007 Å
c	13.8777 ± 0.0004 Å
α	90°
β	92.168 ± 0.003°
γ	90°
Cell volume	3629.68 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 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	0.0506
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
285477 (current)	2023-08-05	cif/ Updating files of 7062531, 7062532, 7062533 Original log message: Adding full bibliography for 7062531--7062533.cif.	7062532.cif
284734	2023-07-01	cif/ Adding structures of 7062531, 7062532, 7062533 via cif-deposit CGI script.	7062532.cif