Crystallography Open Database

Information card for entry 7018208

Preview

Coordinates	7018208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 Br N2 O4 Re
Calculated formula	C7 H6 Br N2 O4 Re
SMILES	[Re](Br)(C#[O])(C#[O])(C#[O])(C#[O])=C1NCCN1
Title of publication	Synthesis of N-heterocyclic carbene rhenium(i) carbonyl complexes.
Authors of publication	Chen, Chang-Hung; Liu, Yi-Hung; Peng, Shie-Ming; Chen, Jwu-Ting; Liu, Shiuh-Tzung
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	9
Pages of publication	2747 - 2754
a	8.2595 ± 0.0002 Å
b	10.7162 ± 0.0003 Å
c	13.2087 ± 0.0003 Å
α	90°
β	98.183 ± 0.003°
γ	90°
Cell volume	1157.2 ± 0.05 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
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	0.0306
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0675
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179886 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/82.	7018208.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018208.cif
37687	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7018204, 7018205, 7018206, 7018207, 7018208, 7018209 via cif-deposit CGI script.	7018208.cif