Crystallography Open Database

Information card for entry 1551538

Preview

Coordinates	1551538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H34 Cl F3 N2
Calculated formula	C45 H34 Cl F3 N2
SMILES	c1(c(c(c(c(c1c1ccc(cc1)C(C)(C)C)c1ccncc1)c1ccncc1)c1ccc(cc1)C(F)(F)F)c1ccccc1)c1ccc(cc1)Cl
Title of publication	Synthesis and characterization of hexaarylbenzenes with five or six different substituents enabled by programmed synthesis
Authors of publication	Shin Suzuki; Yasutomo Segawa; Kenichiro Itami; Junichiro Yamaguchi
Journal of publication	Nature Chemistry
Year of publication	2015
Journal volume	7
Pages of publication	227 - 233
a	11.726 ± 0.003 Å
b	17.511 ± 0.005 Å
c	17.758 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3646.3 ± 1.7 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
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/1551538.html