Crystallography Open Database

Information card for entry 1558471

Preview

Coordinates	1558471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H31 Cl3 N4
Calculated formula	C45 H31 Cl3 N4
SMILES	ClC(Cl)Cl.[nH]1c2ccc1C(=c1nc(cc1)C(=c1[nH]c(cc1)=C(c1ncc(c1)=C2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	NH Tautomerism of N-Confused Porphyrin: Solvent/Substituent Effects and Isomerization Mechanism.
Authors of publication	Ishizuka, Tomoya; Sakashita, Ryuichi; Iwanaga, Osamu; Morimoto, Tatsuki; Mori, Shigeki; Ishida, Masatoshi; Toganoh, Motoki; Takegoshi, Kiyonori; Osuka, Atsuhiro; Furuta, Hiroyuki
Journal of publication	The journal of physical chemistry. A
Year of publication	2020
a	9.6121 ± 0.0006 Å
b	14.2479 ± 0.0007 Å
c	14.6368 ± 0.001 Å
α	107.63 ± 0.003°
β	101.505 ± 0.003°
γ	97.424 ± 0.002°
Cell volume	1833 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0879
Residual factor for significantly intense reflections	0.0741
Weighted residual factors for significantly intense reflections	0.2087
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253674 (current)	2020-07-03	cif/ Adding structures of 1558471 via cif-deposit CGI script.	1558471.cif