Crystallography Open Database

Information card for entry 4346560

Preview

Coordinates	4346560.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br N4 O5 Re
Calculated formula	C15 H10 Br N4 O5 Re
SMILES	c1c(cc(cc1)C=[N]1Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])Br)N(=O)=O
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	6.7204 ± 0.0016 Å
b	10.01 ± 0.002 Å
c	13.421 ± 0.003 Å
α	98.322 ± 0.018°
β	98.896 ± 0.019°
γ	101.067 ± 0.019°
Cell volume	861.1 ± 0.3 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.106
Weighted residual factors for all reflections included in the refinement	0.1123
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
231838 (current)	2019-11-23	cif/ Adding structures of 4346560 via cif-deposit CGI script.	4346560.cif