Crystallography Open Database

Information card for entry 4337126

Preview

Coordinates	4337126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 F6 N3 O5 P Re S
Calculated formula	C14 H19 F6 N3 O5 P Re S
SMILES	[Re]12([NH2]CC[N]1(S(=O)(=O)c1ccc(cc1)C)CC[NH2]2)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Complexes Possessing Rare "Tertiary" Sulfonamide Nitrogen-to-Metal Bonds of Normal Length: fac-[Re(CO)3(N(SO2R)dien)]PF6 Complexes with Hydrophilic Sulfonamide Ligands.
Authors of publication	Abhayawardhana, Pramuditha L.; Marzilli, Patricia A.; Fronczek, Frank R.; Marzilli, Luigi G.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	2
Pages of publication	1144 - 1155
a	26.0233 ± 0.0014 Å
b	13.0607 ± 0.0007 Å
c	12.2147 ± 0.0007 Å
α	90°
β	95.831 ± 0.003°
γ	90°
Cell volume	4130.1 ± 0.4 Å³
Cell temperature	100 ± 0.5 K
Ambient diffraction temperature	100 ± 0.5 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	0.0441
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4337126.cif
106174	2014-03-15	cif/ Adding structures of 4337125, 4337126 via cif-deposit CGI script.	4337126.cif