Crystallography Open Database

Information card for entry 4338541

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Coordinates	4338541.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbonylnitrosyl(3-thiapentyliminodiacetato-O,O',N,S)rhenium(I)
Formula	C9 H13 N2 O6 Re S
Calculated formula	C9 H13 N2 O6 Re S
SMILES	[Re]123(N=O)(C#[O])[S](CC[N]1(CC(=O)O2)CC(=O)O3)CC
Title of publication	Organometallic [Re(CO)3]+ and [Re(CO)2(NO)]2+ Labeled Substrates for Human Thymidine Kinase 1
Authors of publication	Struthers, Harriet; Hagenbach, Adelheid; Abram, Ulrich; Schibli, Roger
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Journal issue	12
Pages of publication	5154 - 5163
a	13.419 ± 0.001 Å
b	6.827 ± 0.001 Å
c	14.785 ± 0.001 Å
α	90°
β	106.83 ± 0.01°
γ	90°
Cell volume	1296.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0686
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
210071 (current)	2018-08-23	cif/4/ Updating bibliography in entries 4302300-4302301, 4338540-4338541. Marking entries 4302300-4302301 as duplicates of entries 4338540-4338541.	4338541.cif
179488	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 4/33/85.	4338541.cif
114737	2014-05-29	cif/ Adding structures of 4338540, 4338541 via cif-deposit CGI script.	4338541.cif