Crystallography Open Database

Information card for entry 4037932

Preview

Coordinates	4037932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 N6 S2
Calculated formula	C34 H28 N6 S2
SMILES	N1=c2[nH]c(=C(c3nc(=C(c4ccccc4)c4[nH]c(N=c5nc1c(c5SCC)SCC)cc4)cc3)c1ccccc1)cc2
Title of publication	Rational Synthesis of 5,10-Diazaporphyrins via Nucleophilic Substitution Reactions of α,α'-Dibromotripyrrin and Dihydrogenation to Give 5,10-Diazachlorins.
Authors of publication	Umetani, Masataka; Kim, Gakhyun; Tanaka, Takayuki; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	11.8237 ± 0.0003 Å
b	7.5942 ± 0.0001 Å
c	31.358 ± 0.0007 Å
α	90°
β	98.836 ± 0.002°
γ	90°
Cell volume	2782.27 ± 0.1 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
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	0.0748
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
248183 (current)	2020-02-15	cif/ Adding structures of 4037930, 4037931, 4037932, 4037933, 4037934, 4037935, 4037936 via cif-deposit CGI script.	4037932.cif