Crystallography Open Database

Information card for entry 4346566

Preview

Coordinates	4346566.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H40 B N6 O5 Re
Calculated formula	C45 H40 B N6 O5 Re
SMILES	C1c2cccc[n]2[Re]2(C#[O])(C#[O])(C#[O])[n]3c(C[N]12CCCn1ccnc1N(=O)=O)cccc3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
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	9.687 ± 0.0003 Å
b	11.9283 ± 0.0003 Å
c	17.5604 ± 0.0005 Å
α	82.24 ± 0.002°
β	78.321 ± 0.002°
γ	83.106 ± 0.002°
Cell volume	1959.88 ± 0.1 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0284
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0572
Weighted residual factors for all reflections included in the refinement	0.0585
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231847 (current)	2019-11-23	cif/ Adding structures of 4346566 via cif-deposit CGI script.	4346566.cif