Crystallography Open Database

Information card for entry 1547065

Preview

Coordinates	1547065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C132 H138 N6 O6
Calculated formula	C132 H138 N6 O6
SMILES	O(c1ccc(N2c3c4ccccc4c(N(c4ccc(OC)cc4)c4ccc(N(c5c6ccccc6c(N(c6ccc(OC)cc6)c6ccc(N(c7c8ccccc8c(N(c8ccc2cc8)c2ccc(OC)cc2)c2ccccc72)c2ccc(OC)cc2)cc6)c2ccccc52)c2ccc(OC)cc2)cc4)c2ccccc32)cc1)C.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1.C1CCCCC1
Title of publication	Isolable Triradical Trication of Hexaaza[16]paracyclophane with Embedded 9,10-Anthrylenes: A Frustrated Three-Spin System.
Authors of publication	Kurata, Ryohei; Sakamaki, Daisuke; Uebe, Masashi; Kinoshita, Mariko; Iwanaga, Tetsuo; Matsumoto, Takashi; Ito, Akihiro
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	16
Pages of publication	4371 - 4374
a	12.217 ± 0.004 Å
b	20.357 ± 0.005 Å
c	22.761 ± 0.006 Å
α	74.897 ± 0.011°
β	85.716 ± 0.014°
γ	85.813 ± 0.013°
Cell volume	5441 ± 3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1942
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2325
Weighted residual factors for all reflections included in the refinement	0.2925
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
200577 (current)	2017-09-12	cif/ Adding structures of 1547065 via cif-deposit CGI script.	1547065.cif