Crystallography Open Database

Information card for entry 7227314

Preview

Coordinates	7227314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H43 Cl F12 N10 O P2 Ru2
Calculated formula	C47 H43 Cl F12 N10 O P2 Ru2
SMILES	c1cccc[n]1[Ru]([N]#C[Ru]123([n]4c(c5cccc[n]35)cccc4)[n]3c(c4cccc(c5cccc[n]25)[n]14)cccc3)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)Cl.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CO
Title of publication	Distant ultrafast energy transfer in a trimetallic {Ru-Ru-Cr} complex facilitated by hole delocalization.
Authors of publication	Cadranel, Alejandro; Tate, Jaired E.; Oviedo, Paola S.; Yamazaki, Shiori; Hodak, José H; Baraldo, Luis M.; Kleiman, Valeria D.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2017
Journal volume	19
Journal issue	4
Pages of publication	2882 - 2893
a	13.779 ± 0.003 Å
b	18.119 ± 0.004 Å
c	22.414 ± 0.004 Å
α	90°
β	92.599 ± 0.015°
γ	90°
Cell volume	5590 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2005
Residual factor for significantly intense reflections	0.1127
Weighted residual factors for significantly intense reflections	0.2734
Weighted residual factors for all reflections included in the refinement	0.3624
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191762 (current)	2017-02-04	cif/ Updating files of 7227313, 7227314 Original log message: Adding full bibliography for 7227313--7227314.cif.	7227314.cif
189297	2016-12-21	cif/ Adding structures of 7227313, 7227314 via cif-deposit CGI script.	7227314.cif