Crystallography Open Database

Information card for entry 1518760

Preview

Coordinates	1518760.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rubpyperoxocryptand
Formula	C193.98 H267.94 N41 O29 Ru2
Calculated formula	C193.98 H267.94 N41 O29 Ru2
Title of publication	Ultrafast Photoinduced Electron Transfer from Peroxide Dianion.
Authors of publication	Anderson, Bryce L.; Maher, Andrew G.; Nava, Matthew; Lopez, Nazario; Cummins, Christopher C.; Nocera, Daniel G.
Journal of publication	The journal of physical chemistry. B
Year of publication	2015
Journal volume	119
Journal issue	24
Pages of publication	7422 - 7429
a	29.8268 ± 0.0015 Å
b	17.7117 ± 0.0009 Å
c	38.0786 ± 0.0019 Å
α	90°
β	96.79 ± 0.0007°
γ	90°
Cell volume	19975.2 ± 1.7 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 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	0.0884
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1923
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518760.cif
140175	2015-07-05	cif/ Updating files of 1518760 Original log message: Adding full bibliography for 1518760.cif.	1518760.cif
132441	2015-02-26	cif/ Adding structures of 1518760 via cif-deposit CGI script.	1518760.cif