Crystallography Open Database

Information card for entry 4338540

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Coordinates	4338540.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Thymidineiminodiacetato-O,O,N)dicarbonylnitrosylrhenium(I)
Formula	C18 H21 N4 O12 Re
Calculated formula	C18 H21 N4 O12 Re
SMILES	[Re]12(N=O)(C#[O])(C#[O])[N](CC(=O)O1)(CC(=O)O2)CCN1C(=O)N(C=C(C)C1=O)[C@@H]1O[C@H](CO)[C@@H](O)C1
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	6.991 ± 0.005 Å
b	9.738 ± 0.005 Å
c	32.511 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2213 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
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.	4338540.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.	4338540.cif
114737	2014-05-29	cif/ Adding structures of 4338540, 4338541 via cif-deposit CGI script.	4338540.cif