Crystallography Open Database

Information card for entry 4107725

Preview

Coordinates	4107725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H46 Cl3 N3 O3
Calculated formula	C34 H44.92 Cl3 N3 O3
Title of publication	Rational Design and Gas-Phase Characterization of Molecular Capsules by Self-Assembly of a Symmetric Hexasubstituted Benzene with Seven-Membered Lactams
Authors of publication	Pierre Baillargeon; Yves L. Dory
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5640 - 5641
a	22.818 ± 0.007 Å
b	13.06 ± 0.004 Å
c	11.516 ± 0.003 Å
α	90°
β	100.102 ± 0.006°
γ	90°
Cell volume	3378.6 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1391
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
178823 (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 4/10/77.	4107725.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107725.cif
55874	2012-05-07	cif/ Adding structures of 4107725 via cif-deposit CGI script.	4107725.cif