Crystallography Open Database

Information card for entry 1551542

Preview

Coordinates	1551542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H33 F3 N2 O
Calculated formula	C40 H33 F3 N2 O
SMILES	c1(c(c(c(c(n1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)OC)c1ccccc1)c1ccc(cc1)C(F)(F)F)c1ncccc1
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	16.718 ± 0.004 Å
b	12.216 ± 0.003 Å
c	16.184 ± 0.004 Å
α	90°
β	99 ± 0.006°
γ	90°
Cell volume	3264.5 ± 1.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.117
Residual factor for significantly intense reflections	0.0699
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.2285
Goodness-of-fit parameter for all reflections included in the refinement	1.085
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288183 (current)	2023-12-08	cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name.	1551542.cif
216152	2019-06-20	cif/ Adding structures of 1551542 via cif-deposit CGI script.	1551542.cif