Crystallography Open Database

Information card for entry 4516264

Preview

Coordinates	4516264.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H53 Br N O6.5
Calculated formula	C35.5 H53 Br N O6.5
SMILES	c1(c(c(cc(c1)c1ccc(cc1)c1cc(c(c(c1)O)O)O)O)O)O.C(CCC)[N+](CCCC)(CCCC)CCCC.[Br-].O=C(C)C
Title of publication	Layered 2D Sheetlike Supramolecular Polymers Formed by O‒H···Anion Hydrogen Bonds
Authors of publication	White, Nicholas G.; Carta, Veronica; MacLachlan, Mark J.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1540
a	13.668 ± 0.003 Å
b	19.384 ± 0.004 Å
c	13.748 ± 0.003 Å
α	90°
β	106.219 ± 0.003°
γ	90°
Cell volume	3497.4 ± 1.3 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.03
Weighted residual factors for all reflections	0.0754
Weighted residual factors for significantly intense reflections	0.0679
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	0.9225
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
255316 (current)	2020-08-14	cif/4 Fixing Z values and formulae	4516264.cif
231217	2019-11-22	cif/ Adding structures of 4516263, 4516264, 4516265, 4516266, 4516267, 4516268, 4516269, 4516270 via cif-deposit CGI script.	4516264.cif