Crystallography Open Database

Information card for entry 4037931

Preview

Coordinates	4037931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 N6 O2 Zn
Calculated formula	C38 H30 N6 O2 Zn
SMILES	[n]12c3N=c4n5c(=Nc6[n]7c(=C(c8n(c(C(=c1cc3)c1ccccc1)cc8)[Zn]257[OH2])c1ccccc1)cc6)c1c4cccc1.C1CCCO1
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	16.563 ± 0.005 Å
b	9.251 ± 0.002 Å
c	19.834 ± 0.005 Å
α	90°
β	93.794 ± 0.009°
γ	90°
Cell volume	3032.4 ± 1.4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1293
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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.	4037931.cif