Crystallography Open Database

Information card for entry 4037930

Preview

Coordinates	4037930.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 N6
Calculated formula	C34 H22 N6
SMILES	c12=Nc3nc(=Nc4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)c1ccccc1)c1ccccc1)[nH]4)c1c3cccc1
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	7.2002 ± 0.0013 Å
b	12.128 ± 0.003 Å
c	14.45 ± 0.003 Å
α	83.283 ± 0.014°
β	85.532 ± 0.008°
γ	84.093 ± 0.013°
Cell volume	1243.7 ± 0.5 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	1.54187 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.	4037930.cif