Crystallography Open Database

Information card for entry 7056654

Preview

Coordinates	7056654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 Cu2 N2 P4 S2
Calculated formula	C54 H44 Cu2 N2 P4 S2
SMILES	C1=C[P](c2ccccc2)(c2ccccc2)[Cu]2([N]#CS[Cu]3([N]#CS2)[P](C=C[P]3(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)[P]1(c1ccccc1)c1ccccc1
Title of publication	cis-1,2-bis(diphenylphosphino)ethylene copper(I) catalyzed C-H activation and carboxylation of terminal alkynes
Authors of publication	Trivedi, Manoj; Smreker, Jacob Robert; Singh, Gurmeet; Kumar, Abhinav; Rath, Nigam P.
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	23
Pages of publication	14145 - 14151
a	28.3225 ± 0.0015 Å
b	9.7812 ± 0.0005 Å
c	18.605 ± 0.0009 Å
α	90°
β	110.718 ± 0.002°
γ	90°
Cell volume	4820.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0803
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056654.cif
201680	2017-10-05	cif/ Adding structures of 7056654 via cif-deposit CGI script.	7056654.cif