Crystallography Open Database

Information card for entry 7155338

Preview

Coordinates	7155338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C118 H198 N33 O26.4 P3 S5
Calculated formula	C118 H198 N33 O26.4 P3 S5
Title of publication	Oxoanion binding to a cyclic pseudopeptide containing 1,4-disubstituted 1,2,3-triazole moieties.
Authors of publication	Mungalpara, Disha; Kelm, Harald; Valkonen, Arto; Rissanen, Kari; Keller, Sandro; Kubik, Stefan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	15
Journal issue	1
Pages of publication	102 - 113
a	32.0131 ± 0.0005 Å
b	15.5735 ± 0.0002 Å
c	14.771 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7364.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.1365
Residual factor for significantly intense reflections	0.1279
Weighted residual factors for significantly intense reflections	0.3742
Weighted residual factors for all reflections included in the refinement	0.3923
Goodness-of-fit parameter for all reflections included in the refinement	1.76
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
191751 (current)	2017-02-04	cif/ Updating files of 7155338, 7155339 Original log message: Adding full bibliography for 7155338--7155339.cif.	7155338.cif
187642	2016-10-28	cif/ Adding structures of 7155338, 7155339 via cif-deposit CGI script.	7155338.cif