Crystallography Open Database

Information card for entry 4338255

Preview

Coordinates	4338255.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H134 K2 N8 O22.5
Calculated formula	C80.996 H133.992 K2 N8 O22.499
Title of publication	Electron-transfer studies of a peroxide dianion.
Authors of publication	Ullman, Andrew M.; Sun, Xianru; Graham, Daniel J.; Lopez, Nazario; Nava, Matthew; De Las Cuevas, Rebecca; Müller, Peter; Rybak-Akimova, Elena V; Cummins, Christopher C.; Nocera, Daniel G.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	10
Pages of publication	5384 - 5391
a	42.234 ± 0.005 Å
b	19.969 ± 0.002 Å
c	26.348 ± 0.003 Å
α	90°
β	125.109 ± 0.002°
γ	90°
Cell volume	18178 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.095
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1661
Weighted residual factors for all reflections included in the refinement	0.1921
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4338255.cif
115715	2014-06-05	cif/ Updating files of 4338255 Original log message: Adding full bibliography for 4338255.cif.	4338255.cif
112034	2014-04-29	cif/ Adding structures of 4338255 via cif-deposit CGI script.	4338255.cif