Crystallography Open Database

Information card for entry 1558450

Preview

Coordinates	1558450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C408 H400 N48 O64 Pd8
Calculated formula	C408 H400 N48 O64 Pd8
SMILES	[Pd]12([n]3c(c4c(C)n3[Pd]3([n]5c(c(c(C)n15)N1C(=O)c5cc(c6c7c5c(C1=O)cc(c7c1c(cc5c7c(cc(c6c17)Oc1ccc(cc1)C(C)(C)C)C(=O)N(C5=O)c1c(C)[n]5[Pd]6([n]7ccccc7c7cccc[n]67)n6c(c(c(C)[n]6[Pd]6([n]7ccccc7c7cccc[n]67)n5c1C)N1C(=O)c5cc(c6c7c(cc8C(=O)N(c9c(C)[n]%10[Pd]%11(n%12c(c(c(C)[n]%12[Pd]%12(n%10c9C)[n]9ccccc9c9cccc[n]%129)N9C(=O)c%10cc(c%12c%13c%10c(C9=O)cc(c%13c9c(cc%10c%13c(cc(c%12c9%13)Oc9ccc(cc9)C(C)(C)C)C(=O)N(C%10=O)c9c(C)[n]%10[Pd]%12(n%13c(c(c(C)[n]%13[Pd]%13([n]%14ccccc%14c%14cccc[n]%13%14)n%10c9C)N9C(=O)c%10c%13c(cc(c%14c%15c(cc%16C(=O)N4C(=O)c4c%16c%15c(c(c%13%14)c(c%10)Oc%10ccc(cc%10)C(C)(C)C)c(c4)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)C9=O)C)[n]4ccccc4c4cccc[n]%124)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)Oc4ccc(cc4)C(C)(C)C)C)[n]4ccccc4c4cccc[n]%114)C(=O)c4cc(c(c7c84)c4c(cc(c5c64)C1=O)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)Oc1ccc(cc1)C(C)(C)C)C)[n]1c(c4cccc[n]34)cccc1)C)[n]1c(c3cccc[n]23)cccc1.C1CCCO1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O1CCCC1.C1OCCC1.C1CCCO1.N(=O)(=O)[O-].C1CCCO1.C1CCCO1.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].C1CCCO1.C1CCCO1.N(=O)(=O)[O-]
Title of publication	Designing Highly Stable Coordination-Driven Metallacycle for Imaging-Guided Photodynamic Cancer Theranostics
Authors of publication	He, Lizhen; Cai, Li-Xuan; Li, Meng-Hua; Zhang, Guanglu; Zhou, Lipeng; Chen, Tianfeng; Lin, Mei-Jin; Sun, Qing-Fu
Journal of publication	Chemical Science
Year of publication	2020
a	22.2838 ± 0.0007 Å
b	27.0021 ± 0.0009 Å
c	29.9657 ± 0.0006 Å
α	87.829 ± 0.002°
β	86.244 ± 0.002°
γ	70.024 ± 0.003°
Cell volume	16907.1 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.1135
Weighted residual factors for significantly intense reflections	0.2907
Weighted residual factors for all reflections included in the refinement	0.3556
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253585 (current)	2020-07-01	cif/ Adding structures of 1558450 via cif-deposit CGI script.	1558450.cif