Crystallography Open Database

Information card for entry 4034152

Preview

Coordinates	4034152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H39 B Cl6 F2 N2 O8
Calculated formula	C43 H39 B Cl6 F2 N2 O8
SMILES	ClC(Cl)Cl.F[B]1(F)OC(=CC(=[O]1)c1[nH]c(c2c(c3cc(OC)c(OC)c(OC)c3)cccc2)cc1)c1[nH]c(cc1)c1c(c2cc(OC)c(OC)c(OC)c2)cccc1.C(Cl)(Cl)Cl
Title of publication	Ion-Pairing Assemblies Comprising Anion Complexes of π-Extended Anion-Responsive Molecules.
Authors of publication	Sugiura, Shinya; Matsuda, Wakana; Zhang, Wanying; Seki, Shu; Yasuda, Nobuhiro; Maeda, Hiromitsu
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8886 - 8898
a	19.7722 ± 0.0009 Å
b	21.744 ± 0.0009 Å
c	10.5225 ± 0.0005 Å
α	90°
β	104.462 ± 0.003°
γ	90°
Cell volume	4380.6 ± 0.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1579
Residual factor for significantly intense reflections	0.0753
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.2195
Goodness-of-fit parameter for all reflections included in the refinement	0.938
Diffraction radiation wavelength	0.78192 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
222709 (current)	2019-11-04	cif/ Adding structures of 4034151, 4034152, 4034153, 4034154, 4034155, 4034156, 4034157, 4034158 via cif-deposit CGI script.	4034152.cif