Crystallography Open Database

Information card for entry 7063249

Preview

Coordinates	7063249.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H44 N4 O6 Zn
Calculated formula	C52 H44 N4 O6 Zn
Title of publication	Molecular designs with PEG groups for water-solubilization of sparsely substituted porphyrins
Authors of publication	Cao, Phuong-Lien Doan; Wu, Zhiyuan; Nalaoh, Phattananawee; Lindsey, Jonathan S.
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	24
Pages of publication	11140 - 11152
a	10.0085 ± 0.0005 Å
b	17.5831 ± 0.0009 Å
c	12.4044 ± 0.0007 Å
α	90°
β	95.778 ± 0.002°
γ	90°
Cell volume	2171.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.0353
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.088
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
293185 (current)	2024-07-05	cif/ Updating files of 7063249 Original log message: Adding full bibliography for 7063249.cif.	7063249.cif
292216	2024-06-06	cif/ Adding structures of 7063249 via cif-deposit CGI script.	7063249.cif