Crystallography Open Database

Information card for entry 1550685

Preview

Coordinates	1550685.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	M4-008
Formula	C108 H86
Calculated formula	C108 H86
SMILES	c12cccc3c1c1c4c5c6c7c(c4c4ccccc4c1c1c4cc8c9ccc(cc9c(c8cc4c(c31)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C)cccc7c1c(c6c3c(c25)cccc3)c2cc3c4ccc(cc4c(c3cc2c1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(C)(C)C
Title of publication	Wavy-shaped Polycyclic Hydrocarbons with Controlled Aromaticity
Authors of publication	Ma, Ji; Zhang, Ke; Schellhammer, Karl Sebastian; Fu, Yubin; Komber, Hartmut; Xu, Chi; Popov, Alexey A.; Hennersdorf, Felix; Weigand, Jan J.; Zhou, Shengqiang; Pisula, Wojciech; Ortmann, Frank; Berger, Reinhard Franz Josef; Liu, Junzhi; Feng, Xinliang
Journal of publication	Chemical Science
Year of publication	2019
a	14.1458 ± 0.0006 Å
b	13.4627 ± 0.0004 Å
c	22.3724 ± 0.0006 Å
α	90°
β	107.134 ± 0.004°
γ	90°
Cell volume	4071.5 ± 0.3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213906 (current)	2019-03-01	cif/ Adding structures of 1550685, 1550686 via cif-deposit CGI script.	1550685.cif