Crystallography Open Database

Information card for entry 4025440

Preview

Coordinates	4025440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C106 H74 Cl18 N4 O8
Calculated formula	C106 H74 Cl18 N4 O8
SMILES	C1#Cc2cccc(C#CC3(OC)c4c(C(OC)(C#Cc5nc(C#CC6(OC)c7c(C(C#Cc8cccc(C#CC9(OC)c%10c(C(OC)(C#Cc%11nc(C#CC%12(OC)c%13c(C1(OC)c1c%12cccc1)cccc%13)ccc%11)c1c9cccc1)cccc%10)n8)(OC)c1c6cccc1)cccc7)ccc5)c1c3cccc1)cccc4)n2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Synthesis of Strained Pyridine-Containing Cyclyne via Reductive Aromatization
Authors of publication	Koji Miki; Michiyasu Fujita; Yuki Inoue; Yoshinori Senda; Toshiyuki Kowada; Kouichi Ohe
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	3537 - 3540
a	9.005 ± 0.003 Å
b	16.454 ± 0.005 Å
c	17.343 ± 0.005 Å
α	78.977 ± 0.01°
β	88.847 ± 0.011°
γ	87.54 ± 0.01°
Cell volume	2519.8 ± 1.4 Å³
Cell temperature	143.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1512
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4025440.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025440.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025440.cif
11230	2011-02-15	../uploads/cif-deposit/cod/cif Adding structures of 4025440 via cif-deposit CGI script.	4025440.cif