Crystallography Open Database

Information card for entry 4038416

Preview

Coordinates	4038416.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[2,7,12,17-tetraethyl-3,8,13,18-tetraisopropyl-5,10,15,20-tetraphenylporphyrinato] nickel(II) DCM solvate
Formula	C65 H70 Cl2 N4 Ni
Calculated formula	C65 H70 Cl2 N4 Ni
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	14.6097 ± 0.0005 Å
b	14.6097 ± 0.0005 Å
c	15.4733 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3302.67 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2202
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
252400 (current)	2020-05-28	cif/ Adding structures of 4038416 via cif-deposit CGI script.	4038416.cif