Crystallography Open Database

Information card for entry 2023139

2023138 << 2023139 >> 2023140

Preview

Coordinates	2023139.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21<i>H</i>,23<i>H</i>-porphyrin)calcium(II) tetrakis(trifluoromethanesulfonate) tetrahydrate
Formula	C72 H61.81 Ca0.1 F12 N8 O16 S4
Calculated formula	C72 H61.808 Ca0.096 F12 N8 O16 S4
Title of publication	Trifluoromethanesulfonate salt of 5,10,15,20-tetrakis(1-benzylpyridin-1-ium-4-yl)-21H,23H-porphyrin and its CaII complex
Authors of publication	Salomón-Flores, María K.; Valdes-García, Josue; Martínez-Otero, Diego; Dorazco-González, Alejandro
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2024
Journal volume	80
Journal issue	6
a	10.4506 ± 0.0004 Å
b	15.6166 ± 0.0006 Å
c	22.3537 ± 0.0009 Å
α	90°
β	90.417 ± 0.002°
γ	90°
Cell volume	3648.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
291982 (current)	2024-05-22	cif/ Adding structures of 2023139 via cif-deposit CGI script.	2023139.cif