Crystallography Open Database

Information card for entry 4084992

Preview

Coordinates	4084992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 Na O4
Calculated formula	C9 H9 Na O4
SMILES	c1(C(=O)OC)c(c[cH-]c1)C(=O)OC.[Na+]
Title of publication	Cyclopentadienyl Chemistry in Water: Synthesis and Properties of Bifunctionalized [(η5-C5H3{COOR}2)M(CO)3] (M = Re and99mTc) Complexes
Authors of publication	Ursillo, Samer; Can, Daniel; N’Dongo, Harmel W. Peindy; Schmutz, Paul; Spingler, Bernhard; Alberto, Roger
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	23
Pages of publication	6945
a	5.83673 ± 0.00013 Å
b	13.6727 ± 0.0004 Å
c	12.0331 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	960.29 ± 0.05 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178738 (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 4/08/49.	4084992.cif
131495	2015-02-08	cif/ Updating files of 4084992, 4084993, 4084994, 4084995 Original log message: Adding full bibliography for 4084992--4084995.cif.	4084992.cif
128456	2014-12-07	cif/ Adding structures of 4084992, 4084993, 4084994, 4084995 via cif-deposit CGI script.	4084992.cif