Crystallography Open Database

Information card for entry 7715253

Preview

Coordinates	7715253.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H32 F10 N4 Pd
Calculated formula	C56 H32 F10 N4 Pd
SMILES	[Pd]123[n]4c5=C(c6n2c(cc6)c2c(c6ccc(n36)C(=c3[n]1c(cc3)c1c(cccc1)c4cc5)c1c(F)c(F)c(F)c(F)c1F)cccc2)c1c(F)c(F)c(F)c(F)c1F.c1(ccccc1)C.c1c(cccc1)C
Title of publication	Porphyrin(2.1.2.1) organopalladium complexes as efficient singlet oxygen sensitizers.
Authors of publication	Lv, Xiaojuan; Dong, Yuting; Wu, Jinrong; Jiang, Tao; Chen, Feng; Zhang, Tao; Qiu, Fengxian; Xue, Songlin
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	13
Pages of publication	5979 - 5984
a	26.8686 ± 0.0007 Å
b	23.8617 ± 0.0006 Å
c	14.1565 ± 0.0004 Å
α	90°
β	103.247 ± 0.001°
γ	90°
Cell volume	8834.7 ± 0.4 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
290935 (current)	2024-04-05	cif/ Updating files of 7715252, 7715253 Original log message: Adding full bibliography for 7715252--7715253.cif.	7715253.cif
289971	2024-02-28	cif/ Adding structures of 7715252, 7715253 via cif-deposit CGI script.	7715253.cif