Crystallography Open Database

Information card for entry 7218430

Preview

Coordinates	7218430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H45 Cl3 Cu2 N12 O21
Calculated formula	C44 H41 Cl3 Cu2 N12 O21
Title of publication	An efficient approach to the ammoxidation of alcohols to nitriles and the aerobic oxidation of alcohols to aldehydes in water using Cu(II)/pypzacac complexes as catalysts
Authors of publication	Xie, Jing-Bo; Bao, Jia-Jing; Li, Hong-Xi; Tan, Da-Wei; Li, Hai-Yan; Lang, Jian-Ping
Journal of publication	RSC Adv.
Year of publication	2014
a	13.2169 ± 0.0003 Å
b	14.6198 ± 0.0005 Å
c	15.2117 ± 0.0005 Å
α	75.84 ± 0.003°
β	79.165 ± 0.002°
γ	78.964 ± 0.002°
Cell volume	2766.38 ± 0.15 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.2186
Weighted residual factors for all reflections included in the refinement	0.2267
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180515 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218430.cif
125267	2014-10-11	cif/ Adding structures of 7218427, 7218428, 7218429, 7218430, 7218431 via cif-deposit CGI script.	7218430.cif