Crystallography Open Database

Information card for entry 1551333

Preview

Coordinates	1551333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H252 N24 O45
Calculated formula	C108 H162 N24 O45
Title of publication	Trapping virtual pores by crystal retro-engineering
Authors of publication	Marc A. Little; Michael E. Briggs; James T. A. Jones; Marc Schmidtmann; Tom Hasell; Samantha Y. Chong; Kim E. Jelfs; Linjiang Chen; Andrew I. Cooper
Journal of publication	Nature Chemistry
Year of publication	2015
Journal volume	7
Pages of publication	153 - 159
a	15.8532 ± 0.0007 Å
b	15.8532 ± 0.0007 Å
c	33.088 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	7201.7 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	158
Hermann-Mauguin space group symbol	P 3 c 1
Hall space group symbol	P 3 -2"c
Residual factor for all reflections	0.1342
Residual factor for significantly intense reflections	0.1156
Weighted residual factors for significantly intense reflections	0.3141
Weighted residual factors for all reflections included in the refinement	0.3388
Goodness-of-fit parameter for all reflections included in the refinement	1.426
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288467 (current)	2023-12-21	Changed data name '_shel_hkl_file' to '_shelx_hkl_file' in entry 1551333.	1551333.cif
215830	2019-06-11	cif/ Adding structures of 1551333 via cif-deposit CGI script.	1551333.cif