Crystallography Open Database

Information card for entry 4501099

Preview

Coordinates	4501099.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 N4 O6 S2
Calculated formula	C26 H34 N4 O6 S2
SMILES	c1(N)nc2ccc(cc2s1)OC.C(=O)(O)CCCCCCCCC(=O)O.c1(N)nc2ccc(cc2s1)OC
Title of publication	Solvent-Controlled Rare Case of a Triple Helical Molecular Braid Assembled from Proton-Transferred Sebacic Acid
Authors of publication	Sun, Di; Li, Yun-Hua; Hao, Hong-Jun; Liu, Fu-Jing; Wen, Yi-Mei; Huang, Rong-Bin; Zheng, Lan-Sun
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	8
Pages of publication	3323
a	7.283 ± 0.003 Å
b	10.528 ± 0.004 Å
c	10.592 ± 0.004 Å
α	108.699 ± 0.006°
β	103.443 ± 0.006°
γ	107.806 ± 0.005°
Cell volume	681.5 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0538
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1299
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
179541 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/10.	4501099.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501099.cif
34753	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4501098, 4501099 via cif-deposit CGI script.	4501099.cif