Crystallography Open Database

Information card for entry 1564876

Preview

Coordinates	1564876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H53 N7 O3 Ru
Calculated formula	C40 H53 N7 O3 Ru
SMILES	c12=Cc3c(c(c4=Cc5c(c(c6C=c7c(c(c8C=c(c(c1CC)CC)n2[Ru]([n]78)(N=O)(ON=N(=O)C(C)(C)C)([n]34)n56)CC)CC)CC)CC)CC)CC
Title of publication	Unusual monodentate binding of a C-NONOate ligand in the nitrosyl complex (OEP)Ru(NO)(η1-ONN(t-Bu)O)
Authors of publication	Xu, Nan; Bevak, Alexander; Roesch, Joseph; Armstrong, Bernadette; Abucayon, Erwin; Bell, Zachary; Powell, Douglas R.; Richter-Addo, George B.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	507
Pages of publication	119567
a	22.0467 ± 0.0019 Å
b	15.6792 ± 0.0013 Å
c	12.9306 ± 0.0011 Å
α	90°
β	99.403 ± 0.002°
γ	90°
Cell volume	4409.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0741
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1205
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
269840 (current)	2021-10-07	cif/ Adding structures of 1564876 via cif-deposit CGI script.	1564876.cif