Crystallography Open Database

Information card for entry 7207659

7207658 << 7207659 >> 7207660

Preview

Coordinates	7207659.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C89 H132 I3 N O15
Calculated formula	C89 H132 I3.00015 N O15
Title of publication	Picturing the induced fit of calix[5]arenes upon n-alkylammonium cation binding
Authors of publication	Gattuso, Giuseppe; Notti, Anna; Pappalardo, Sebastiano; Parisi, Melchiorre F.; Pilati, Tullio; Terraneo, Giancarlo
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	8
Pages of publication	2621
a	14.553 ± 0.004 Å
b	21.508 ± 0.003 Å
c	31.576 ± 0.008 Å
α	91.43 ± 0.02°
β	100.11 ± 0.02°
γ	90.91 ± 0.02°
Cell volume	9725 ± 4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
180407 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/76.	7207659.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7207659.cif
52060	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 7207658, 7207659 via cif-deposit CGI script.	7207659.cif