Crystallography Open Database

Information card for entry 4110657

Preview

Coordinates	4110657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 N5 O2
Calculated formula	C31 H39 N5 O2
SMILES	O=c1[nH]c(cc2n(c3[C@H]4Cc5c(n(c6c5c(=O)[nH]c(c6)C)CCCC)[C@H](C4)Cc3c12)CCCC)C.N#CC
Title of publication	An Approach to Helical Tubular Self-Aggregation Using C2-Symmetric Self-Complementary Hydrogen-Bonding Cavity Molecules
Authors of publication	Sigitas Stončius; Edvinas Orentas; Eugenius Butkus; Lars Öhrström; Ola F. Wendt; Kenneth Wärnmark
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8272 - 8285
a	5.3713 ± 0.0011 Å
b	25.738 ± 0.005 Å
c	20.962 ± 0.004 Å
α	90°
β	90.48 ± 0.03°
γ	90°
Cell volume	2897.8 ± 1 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.2177
Weighted residual factors for all reflections included in the refinement	0.238
Goodness-of-fit parameter for all reflections included in the refinement	1.2
Diffraction radiation wavelength	0.872 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178877 (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 4/11/06.	4110657.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110657.cif
59473	2012-06-12	cif/ Adding structures of 4110657 via cif-deposit CGI script.	4110657.cif