Crystallography Open Database

Information card for entry 4312456

Preview

Coordinates	4312456.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H78 Cl4 Cu3 N12 O19
Calculated formula	C55 H74.43 Cl4 Cu3 N12 O19
Title of publication	Copper Hydroperoxo Species Activated by Hydrogen-Bonding Interaction with Its Distal Oxygen
Authors of publication	Syuhei Yamaguchi; Shigenori Nagatomo; Teizo Kitagawa; Yasuhiro Funahashi; Tomohiro Ozawa; Koichiro Jitsukawa; Hideki Masuda
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	6968 - 6970
a	13.251 ± 0.001 Å
b	25.035 ± 0.003 Å
c	20.5707 ± 0.0005 Å
α	90°
β	94.2597 ± 0.0005°
γ	90°
Cell volume	6805.2 ± 1 Å³
Cell temperature	173.2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.409
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4312456.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312456.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312456.cif
5469	2011-01-04	../uploads/cif-deposit/cod/cif Adding structures of 4312456 via cif-deposit CGI script.	4312456.cif