Crystallography Open Database

Information card for entry 4132272

Preview

Coordinates	4132272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H56 Cl2 N4 O4
Calculated formula	C89 H52 Cl2 N4 O4
SMILES	ClCCl.O1c2c(N(c3c4Nc5c(c6c7Nc8c(N9c%10c(Oc%11c9cc9c(c%11)cccc9)cc9ccccc9c%10)c9ccccc9cc8Oc7cc7c6cccc7)c6ccccc6cc5Oc4cc4ccccc34)c3cc4c(cc13)cccc4)cc1c(c2)cccc1.C(C)CCCCCC
Title of publication	Hash-Mark-Shaped Azaacene Tetramers with Axial Chirality.
Authors of publication	Inoue, Yuki; Sakamaki, Daisuke; Tsutsui, Yusuke; Gon, Masayuki; Chujo, Yoshiki; Seki, Shu
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	23
Pages of publication	7152 - 7158
a	11.5847 ± 0.0004 Å
b	15.8101 ± 0.0005 Å
c	19.4838 ± 0.0006 Å
α	68.749 ± 0.0013°
β	75.104 ± 0.0015°
γ	78.43 ± 0.0014°
Cell volume	3191.21 ± 0.18 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1305
Weighted residual factors for all reflections included in the refinement	0.3844
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4132272.html