Crystallography Open Database

Information card for entry 4346570

Preview

Coordinates	4346570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 B N5 O6 Re
Calculated formula	C45 H39 B N5 O6 Re
SMILES	c1(ccc(cc1)N(=O)=O)C=[N]1Nc2cccc[n]2[Re]1(C#[O])(C#[O])(C#[O])[n]1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CO
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	11.9995 ± 0.0001 Å
b	22.9282 ± 0.0002 Å
c	14.5884 ± 0.0001 Å
α	90°
β	95.658 ± 0.001°
γ	90°
Cell volume	3994.11 ± 0.06 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	0.883
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
231851 (current)	2019-11-23	cif/ Adding structures of 4346570 via cif-deposit CGI script.	4346570.cif