Crystallography Open Database

Information card for entry 1544221

Preview

Coordinates	1544221.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	PyrCu(II)-nitrophenoxide
Formula	C57 H87 Cu N5 O6
Calculated formula	C57 H87 Cu N5 O6
SMILES	[Cu]12(Oc3ccc(N(=O)=O)cc3)N(c3c(C(C)C)cccc3C(C)C)C(=O)c3[n]1c(ccc3)C(=O)N2c1c(C(C)C)cccc1C(C)C.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Reactivity of the copper(iii)-hydroxide unit with phenols
Authors of publication	Dhar, Debanjan; Yee, Gereon M.; Markle, Todd F.; Mayer, James M.; Tolman, William B.
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1075
a	12.6607 ± 0.0006 Å
b	15.4354 ± 0.0007 Å
c	16.1838 ± 0.0009 Å
α	101.482 ± 0.003°
β	112.975 ± 0.002°
γ	93.732 ± 0.002°
Cell volume	2817.6 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191504 (current)	2017-02-04	cif/ Updating files of 1544221 Original log message: Adding full bibliography for 1544221.cif.	1544221.cif
186810	2016-09-28	cif/ Adding structures of 1544221 via cif-deposit CGI script.	1544221.cif