Crystallography Open Database

Information card for entry 4336701

Preview

Coordinates	4336701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 O4 P2 Re
Calculated formula	C33 H33 O4 P2 Re
SMILES	[P](C)(c1ccccc1)([Re]1(OC(=CC(C)=[O]1)C)([P](C)(c1ccccc1)c1ccccc1)(C#[O])C#[O])c1ccccc1
Title of publication	Synthesis and Characterization of fac-[M(CO)3(P)(OO)] and cis-trans-[M(CO)2(P)2(OO)] Complexes (M = Re,99mTc) with Acetylacetone and Curcumin as OO Donor Bidentate Ligands
Authors of publication	Charalampos Triantis; Theodoros Tsotakos; Charalampos Tsoukalas; Marina Sagnou; Catherine Raptopoulou; Aris Terzis; Vassilis Psycharis; Maria Pelecanou; Ioannis Pirmettis; Minas Papadopoulos
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12995 - 13003
a	21.7703 ± 0.0004 Å
b	9.1874 ± 0.0001 Å
c	16.274 ± 0.0003 Å
α	90 ± 0.001°
β	104.73 ± 0.001°
γ	90°
Cell volume	3148.03 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0229
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0565
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179470 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/67.	4336701.cif
102718	2014-02-22	cif/ Adding structures of 4336701 via cif-deposit CGI script.	4336701.cif