Crystallography Open Database

Information card for entry 4514531

Preview

Coordinates	4514531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H40 F12 N8 O6 P2 Re2
Calculated formula	C64 H40 F12 N8 O6 P2 Re2
SMILES	c1cc(c2c3[n]1[Re]([n]1c3c(cc2)c(cc1)c1ccccc1)([n]1ccc(/N=N/c2cc[n](cc2)[Re]2([n]3ccc(c4c3c3c(c(cc[n]23)c2ccccc2)cc4)c2ccccc2)(C#[O])(C#[O])C#[O])cc1)(C#[O])(C#[O])C#[O])c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Mitochondria-Accumulating Rhenium(I) Tricarbonyl Complexes Induce Cell Death via Irreversible Oxidative Stress and Glutathione Metabolism Disturbance.
Authors of publication	Wang, Fang-Xin; Liang, Jin-Hao; Zhang, Hang; Wang, Ze-Hua; Wan, Qin; Tan, Cai-Ping; Ji, Liang-Nian; Mao, Zong-Wan
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	14
Pages of publication	13123 - 13133
a	10.6178 ± 0.0019 Å
b	13.052 ± 0.002 Å
c	13.211 ± 0.003 Å
α	116.585 ± 0.003°
β	106.062 ± 0.003°
γ	95.673 ± 0.003°
Cell volume	1519.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0935
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
219716 (current)	2019-10-28	cif/ Adding structures of 4514531 via cif-deposit CGI script.	4514531.cif