Crystallography Open Database

Information card for entry 4347168

Preview

Coordinates	4347168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H8 Cl10
Calculated formula	C81 H8 Cl10
SMILES	ClC12c3c4c5c6c7c8C5(Cl)c5c9C4(Cl)c4c%10c9c9C%11(Cl)C%12(Cl)c%13c%14C%11(Cl)C%11(Cl)c%15c%16c%14c%14c%17c%18c%19c%20c%21c%22c(c7c7c%22c%22c(c%23c%15C(Cl)(c5c9%11)c8c7%23)c%16c%17c%20%22)c5c7c8c(c1c1C9(Cl)c%11c%15c(c%18c%16c%19c(c%217)c8c1c%11%16)c%14c%13C%15(Cl)c(c%10%12)c9c24)c3c65.c1c(cccc1)C
Title of publication	Capturing the Fused-Pentagon C74 by Stepwise Chlorination.
Authors of publication	Gao, Cong-Li; Abella, Laura; Tan, Yuan-Zhi; Wu, Xin-Zhou; Rodríguez-Fortea, Antonio; Poblet, Josep M.; Xie, Su-Yuan; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	14
Pages of publication	6861 - 6865
a	10.2877 ± 0.0007 Å
b	19.4374 ± 0.001 Å
c	23.946 ± 0.0011 Å
α	90°
β	95.177 ± 0.005°
γ	90°
Cell volume	4768.9 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0804
Residual factor for significantly intense reflections	0.0706
Weighted residual factors for significantly intense reflections	0.1905
Weighted residual factors for all reflections included in the refinement	0.2017
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
232196 (current)	2019-11-23	cif/ Adding structures of 4347168 via cif-deposit CGI script.	4347168.cif