Crystallography Open Database

Information card for entry 1542594

Preview

Coordinates	1542594.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	doubly 10,12- and 18,20-phenylene-fused meso-diphenylphosphinylporphyrin
Formula	C74 H77 N4 Ni O P
Calculated formula	C74.6667 H80.8889 N3.55556 Ni0.888889 O2.22222 P0.888889
Title of publication	Regioselective phenylene-fusion reactions of Ni(ii)-porphyrins controlled by an electron-withdrawing meso-substituent
Authors of publication	Fukui, Norihito; Lee, Seung-Kyu; Kato, Kenichi; Shimizu, Daiki; Tanaka, Takayuki; Lee, Sangsu; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4059
a	12.3714 ± 0.0016 Å
b	28.233 ± 0.003 Å
c	41.36 ± 0.006 Å
α	90°
β	96.168 ± 0.004°
γ	90°
Cell volume	14363 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
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	0.1063
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.233
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185114 (current)	2016-08-07	cif/ Updating files of 1542591, 1542592, 1542593, 1542594 Original log message: Adding full bibliography for 1542591--1542594.cif.	1542594.cif
177105	2016-03-02	cif/ Adding structures of 1542591, 1542592, 1542593, 1542594 via cif-deposit CGI script.	1542594.cif