Crystallography Open Database

Information card for entry 4111058

Preview

Coordinates	4111058.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H8 B N2 O3 S Tc
Calculated formula	C7 H8 B N2 O3 S Tc
SMILES	[Tc]12(C#[O])(C#[O])(C#[O])[H][BH]([H]1)n1c(=[S]2)n(cc1)C
Title of publication	Very Small and Soft Scorpionates: Water Stable Technetium Tricarbonyl Complexes Combining a Bis-agostic (k3-H, H, S) Binding Motif with Pendant and Integrated Bioactive Molecules
Authors of publication	Leonor Maria; António Paulo; Isabel C. Santos; Isabel Santos; Philipp Kurz; Bernhard Spingler; Roger Alberto
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	14590 - 14598
a	13.306 ± 0.001 Å
b	7.0523 ± 0.0003 Å
c	13.6754 ± 0.0011 Å
α	90°
β	118.449 ± 0.008°
γ	90°
Cell volume	1128.3 ± 0.16 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0679
Goodness-of-fit parameter for all reflections included in the refinement	0.855
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
178881 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/10.	4111058.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111058.cif
60582	2012-06-15	cif/ Adding structures of 4111058 via cif-deposit CGI script.	4111058.cif