Crystallography Open Database

Information card for entry 4346562

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Coordinates	4346562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N5 O5 Re
Calculated formula	C21 H16 N5 O5 Re
SMILES	c1(cc(ccc1)N(=O)=O)C=N1=Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])[n]1ccc(cc1)C
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	16.4614 ± 0.0002 Å
b	7.7517 ± 0.0001 Å
c	16.0826 ± 0.0002 Å
α	90°
β	91.493 ± 0.001°
γ	90°
Cell volume	2051.5 ± 0.04 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
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	0.0387
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0944
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231840 (current)	2019-11-23	cif/ Adding structures of 4346562 via cif-deposit CGI script.	4346562.cif