Crystallography Open Database

Information card for entry 4114963

Preview

Coordinates	4114963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H88 F N5 O8
Calculated formula	C72 H88 F N5 O8
Title of publication	Fluoride-Selective Binding in a New Deep Cavity Calix[4]pyrrole: Experiment and Theory
Authors of publication	Christopher J. Woods; Salvatore Camiolo; Mark E. Light; Simon J. Coles; Michael B. Hursthouse; Michael A. King; Philip A. Gale; Jonathan W. Essex
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	8644 - 8652
a	17.2489 ± 0.0005 Å
b	17.2489 ± 0.0005 Å
c	24.0303 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	7149.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.1126
Weighted residual factors for significantly intense reflections	0.3421
Weighted residual factors for all reflections included in the refinement	0.3517
Goodness-of-fit parameter for all reflections included in the refinement	1.503
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178920 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/49.	4114963.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114963.cif
68347	2012-10-25	cif/ Adding structures of 4114963 via cif-deposit CGI script.	4114963.cif