Crystallography Open Database

Information card for entry 4111056

Preview

Coordinates	4111056.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 B N O3 Re S2
Calculated formula	C10 H7 B N O3 Re S2
SMILES	[Re]12([S]=c3n([BH]([H]2)[H]1)c1c(s3)cccc1)(C#[O])(C#[O])C#[O]
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	7.3064 ± 0.0013 Å
b	11.8405 ± 0.0012 Å
c	16.476 ± 0.003 Å
α	71.669 ± 0.01°
β	77.421 ± 0.013°
γ	87.599 ± 0.011°
Cell volume	1320 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0746
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	0.994
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
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.	4111056.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111056.cif
88562	2013-09-27	smi/4 Adding SMILES for boron-containing compounds.	4111056.cif
60580	2012-06-15	cif/ Adding structures of 4111056 via cif-deposit CGI script.	4111056.cif