Crystallography Open Database

Information card for entry 4132269

Preview

Coordinates	4132269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H88 N8
Calculated formula	C98 H88 N8
SMILES	c12cc3ccccc3cc2N(CCC)c2c(N1c1c3c(cc4N(c5cc6ccccc6c(c5Nc14)c1c4c(cc5N(c6cc7c(c(N8c9cc%10ccccc%10cc9N(c9cc%10ccccc%10cc89)CCC)c6Nc15)cccc7)CCC)cccc4)CCC)cccc3)cc1c(c2)cccc1.C(CC)CCC
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	33.435 ± 0.007 Å
b	18.32 ± 0.004 Å
c	24.428 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	14963 ± 5 Å³
Cell temperature	143 K
Ambient diffraction temperature	143 K
Number of distinct elements	3
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0893
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242265 (current)	2019-11-26	cif/ Adding structures of 4132269 via cif-deposit CGI script.	4132269.cif