Crystallography Open Database

Information card for entry 4026743

Preview

Coordinates	4026743.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H64 N6 O2
Calculated formula	C66 H64 N6 O2
SMILES	C12c3c(cccc3)C(c3ccccc23)=Nc2ccc(Nc3ccc(N=C4c5ccccc5C(c5ccccc45)=Nc4ccc(Nc5ccc(N=1)cc5)cc4)cc3)cc2.O1CCCC1.CCCCCC.O1CCCC1
Title of publication	Aromatic Macrocycle Containing Amine and Imine Groups: Intramolecular Charge-Transfer and Multiple Redox Behavior
Authors of publication	Tomohito Ide; Daisuke Takeuchi; Kohtaro Osakada; Takashi Sato; Masayoshi Higuchi
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9504 - 9506
a	13.07 ± 0.02 Å
b	9.621 ± 0.014 Å
c	23.58 ± 0.04 Å
α	90°
β	106.99 ± 0.03°
γ	90°
Cell volume	2836 ± 8 Å³
Cell temperature	113 K
Ambient diffraction temperature	113 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0916
Weighted residual factors for all reflections included in the refinement	0.2215
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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.	4026743.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026743.cif
40818	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026743 via cif-deposit CGI script.	4026743.cif