Crystallography Open Database

Information card for entry 4346567

Preview

Coordinates	4346567.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N5 O5 Re
Calculated formula	C20 H14 N5 O5 Re
SMILES	c1(cc(ccc1)N(=O)=O)C=N1=Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])[n]1ccccc1
Title of publication	Toward hypoxia-selective rhenium and technetium tricarbonyl complexes.
Authors of publication	North, Andrea J.; Hayne, David J.; Schieber, Christine; Price, Katherine; White, Anthony R.; Crouch, Peter J.; Rigopoulos, Angela; O'Keefe, Graeme J; Tochon-Danguy, Henri; Scott, Andrew M.; White, Jonathan M.; Ackermann, Uwe; Donnelly, Paul S.
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	19
Pages of publication	9594 - 9610
a	8.05 ± 0.002 Å
b	15.143 ± 0.004 Å
c	32.934 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4014.7 ± 1.8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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
231848 (current)	2019-11-23	cif/ Adding structures of 4346567 via cif-deposit CGI script.	4346567.cif