Crystallography Open Database

Information card for entry 4105903

Preview

Coordinates	4105903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H32 F16 N4 O8 Ru2
Calculated formula	C54 F16 N4 O8 Ru2
Title of publication	Stepwise Neutral-Ionic Phase Transitions in a Covalently Bonded Donor/Acceptor Chain Compound
Authors of publication	Hitoshi Miyasaka; Natsuko Motokawa; Tamiko Chiyo; Miho Takemura; Masahiro Yamashita; Hajime Sagayama; Taka-hisa Arima
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5338 - 5345
a	14.803 ± 0.002 Å
b	21.2201 ± 0.0004 Å
c	20.4174 ± 0.0009 Å
α	121.201 ± 0.002°
β	96.222 ± 0.01°
γ	90.121 ± 0.004°
Cell volume	5440.7 ± 0.8 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 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	0.0663
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	0.87
Diffraction radiation wavelength	0.6885 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178805 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59.	4105903.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105903.cif
52678	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105903 via cif-deposit CGI script.	4105903.cif