Crystallography Open Database

Information card for entry 4342057

4342056 << 4342057 >> 4342058

Preview

Coordinates	4342057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H32 N P2 Re S3
Calculated formula	C33 H32 N P2 Re S3
SMILES	[Re]123(SCC[P]2(c2ccccc2)c2ccccc2)(SCC[P]1(c1ccccc1)c1ccccc1)Sc1[n]3cccc1
Title of publication	Reactivity of the [M(PS)2](+) Building Block (M = Re(III) and (99m)Tc(III); PS = Phosphinothiolate) toward Isopropylxanthate and Pyridine-2-thiolate.
Authors of publication	Salvarese, Nicola; Dolmella, Alessandro; Refosco, Fiorenzo; Bolzati, Cristina
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	4
Pages of publication	1634 - 1644
a	10.21123 ± 0.00012 Å
b	12.79865 ± 0.00017 Å
c	24.1186 ± 0.0003 Å
α	90°
β	94.6997 ± 0.001°
γ	90°
Cell volume	3141.46 ± 0.07 Å³
Cell temperature	243.1 ± 0.1 K
Ambient diffraction temperature	243.1 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0368
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0617
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
179523 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/20.	4342057.cif
132826	2015-03-04	cif/ Updating files of 4342057 Original log message: Adding full bibliography for 4342057.cif.	4342057.cif
129782	2015-01-17	cif/ Adding structures of 4342057 via cif-deposit CGI script.	4342057.cif