Crystallography Open Database

Information card for entry 4116426

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Coordinates	4116426.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tricarbonylchloro(way)technetium(I)
Formula	C23 H26 Cl N4 O4 Tc
Calculated formula	C23 H26 Cl N4 O4 Tc
SMILES	[Tc]1(Cl)(C#[O])(C#[O])(C#[O])[n]2ccccc2C=[N]1CCCN1CCN(CC1)c1ccccc1OC
Title of publication	First Application of fac-[99mTc(OH2)3(CO)3]+ in Bioorganometallic Chemistry: Design, Structure, and in Vitro Affinity of a 5-HT1A Receptor Ligand Labeled with 99mTc
Authors of publication	Roger Alberto; Roger Schibli; August P. Schubiger; Ulrich Abram; H.-J. Pietzsch; B. Johannsen
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	6076 - 6077
a	6.919 ± 0.001 Å
b	15.315 ± 0.003 Å
c	23.727 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2514.2 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.0448
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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