Crystallography Open Database

Information card for entry 1544937

Preview

Coordinates	1544937.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H58 Br4 Cl4 N6
Calculated formula	C60 H58 Br4 Cl4 N6
Title of publication	Stereoselective Synthesis of Lower and Upper Rim Functionalized Tetra-α Isomers of Calix[4]pyrroles.
Authors of publication	Díaz-Moscoso, Alejandro; Hernández-Alonso, Daniel; Escobar, Luis; Arroyave, Frank A.; Ballester, Pablo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	226 - 229
a	14.2293 ± 0.0002 Å
b	14.2293 ± 0.0002 Å
c	14.5334 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2942.62 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0408
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0948
Weighted residual factors for all reflections included in the refinement	0.0989
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191398 (current)	2017-02-04	cif/ Updating files of 1544936, 1544937 Original log message: Adding full bibliography for 1544936--1544937.cif.	1544937.cif
189692	2017-01-01	cif/ Adding structures of 1544937 via cif-deposit CGI script.	1544937.cif