Crystallography Open Database

Information card for entry 4339290

Preview

Coordinates	4339290.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(Me2bpb)(NO)(vinyl-py)]BF4.toluene
Formula	C34 H31 B F4 N6 O3 Ru
Calculated formula	C34 H31 B F4 N6 O3 Ru
SMILES	[Ru]123([n]4ccccc4C(=O)N1c1cc(c(cc1N2C(=O)c1[n]3cccc1)C)C)(N=O)[n]1ccc(cc1)C=C.c1(ccccc1)C.[B](F)(F)(F)[F-]
Title of publication	Incorporation of a designed ruthenium nitrosyl in PolyHEMA hydrogel and light-activated delivery of NO to myoglobin.
Authors of publication	Halpenny, Genevieve M.; Olmstead, Marilyn M.; Mascharak, Pradip K.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	16
Pages of publication	6601 - 6606
a	7.9672 ± 0.0013 Å
b	14.871 ± 0.002 Å
c	15.172 ± 0.003 Å
α	112.833 ± 0.002°
β	100.06 ± 0.002°
γ	90.316 ± 0.002°
Cell volume	1625.9 ± 0.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179495 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/92.	4339290.cif
117253	2014-06-14	cif/ Adding structures of 4339290 via cif-deposit CGI script.	4339290.cif