Crystallography Open Database

Information card for entry 4038419

Preview

Coordinates	4038419.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,7,12,17-tetraethyl-3,8,13,18-tetraisopropyl-5,10,15,20-tetraphenylporphyrin dication chlorine salt
Formula	C64 H72 Cl2 N4
Calculated formula	C64 H72 Cl2 N4
Title of publication	Targeted Synthesis of Regioisomerically Pure Dodecasubstituted Type I Porphyrins through the Exploitation of Peri-interactions.
Authors of publication	Kielmann, Marc; Flanagan, Keith J.; Senge, Mathias O.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	27.1155 ± 0.0007 Å
b	27.1155 ± 0.0007 Å
c	27.1155 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	19936.7 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0718
Weighted residual factors for significantly intense reflections	0.2016
Weighted residual factors for all reflections included in the refinement	0.2116
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
252403 (current)	2020-05-28	cif/ Adding structures of 4038419 via cif-deposit CGI script.	4038419.cif