Crystallography Open Database

Information card for entry 4082322

Preview

Coordinates	4082322.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	SH64
Formula	C13 H15 Br N4 O3 P Re Si
Calculated formula	C13 H15 Br N4 O3 P Re Si
SMILES	C1(=PN2Cc3cccc[n]3[Re](C#[O])(C#[O])(C#[O])([N]2=N1)Br)[Si](C)(C)C
Title of publication	Triazaphospholes versus Triazoles: An Investigation of the Differences between “Click”-Derived Chelating Phosphorus- and Nitrogen-Containing Heterocycles
Authors of publication	Sklorz, Julian A. W.; Hoof, Santina; Sommer, Michael G.; Weißer, Fritz; Weber, Manuela; Wiecko, Jelena; Sarkar, Biprajit; Müller, Christian
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	2
Pages of publication	511
a	11.0499 ± 0.001 Å
b	7.6838 ± 0.0004 Å
c	26.1 ± 0.002 Å
α	90°
β	100.745 ± 0.007°
γ	90°
Cell volume	2177.2 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	8
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	0.0683
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1412
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
178712 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/23.	4082322.cif
104373	2014-03-11	cif/ Adding structures of 4082321, 4082322, 4082323, 4082324 via cif-deposit CGI script.	4082322.cif