Crystallography Open Database

Information card for entry 4106272

Preview

Coordinates	4106272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H48 B F2 N3 O7
Calculated formula	C33 H48 B F2 N3 O7
SMILES	[O]1=C(c2[nH]ccc2)C=C(O[B]1(F)F)c1[nH]ccc1.O(c1cc(cc(c1OC)OC)C(=O)[O-])C.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Anion Modules: Building Blocks of Supramolecular Assemblies by Combination with π-Conjugated Anion Receptors
Authors of publication	Hiromitsu Maeda; Kazumasa Naritani; Yoshihito Honsho; Shu Seki
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8896 - 8899
a	9.686 ± 0.002 Å
b	16.213 ± 0.005 Å
c	21.63 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3396.8 ± 1.5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
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	0.063
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178808 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/62.	4106272.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106272.cif
53070	2012-04-17	cif/ Adding structures of 4106272 via cif-deposit CGI script.	4106272.cif