Crystallography Open Database

Information card for entry 4346563

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Coordinates	4346563.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Br N3 O4 Re
Calculated formula	C16 H13 Br N3 O4 Re
SMILES	c1(ccc(cc1)OC)C=[N]1Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])Br
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	17.3618 ± 0.0002 Å
b	10.6873 ± 0.0001 Å
c	9.4302 ± 0.0001 Å
α	90°
β	92.241 ± 0.001°
γ	90°
Cell volume	1748.44 ± 0.03 Å³
Cell temperature	130 ± 0.2 K
Ambient diffraction temperature	130 ± 0.2 K
Number of distinct elements	6
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	0.0442
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1027
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
231841 (current)	2019-11-23	cif/ Adding structures of 4346563 via cif-deposit CGI script.	4346563.cif