Crystallography Open Database

Information card for entry 4118749

Preview

Coordinates	4118749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H74 N2 Ru4
Calculated formula	C52 H67 N2 Ru4
SMILES	[Ru]1234567([Ru]89%10%11(N1[C]12=[CH]3[CH]2[Ru]3%12%13%14%15%16([Ru]%17%18%19%20%21(N3c3ccccc3)([CH]1=[CH]%17[CH]=2%12)[c]1([c]%21([c]%20([c]%19([c]%181C)C)C)C)C)[c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
Title of publication	Synthesis and N-H Reductive Elimination Study of Dinuclear Ruthenium Imido Dihydride Complexes
Authors of publication	Shin Takemoto; Yusuke Yamazaki; Takahiro Yamano; Daichi Mashima; Hiroyuki Matsuzaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17027 - 17035
a	11.667 ± 0.004 Å
b	24.155 ± 0.008 Å
c	17.914 ± 0.008 Å
α	90°
β	107.131 ± 0.015°
γ	90°
Cell volume	4824 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1525
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1952
Weighted residual factors for all reflections included in the refinement	0.2364
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178958 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/87.	4118749.cif
76307	2013-03-17	cif/ Adding structures of 4118749 via cif-deposit CGI script.	4118749.cif