Crystallography Open Database

Information card for entry 7152820

Preview

Coordinates	7152820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C121 H144.4 Cl2 F6 N9 O10.7 P
Calculated formula	C121 H144.4 Cl2 F6 N9 O10.7 P
Title of publication	A rotaxane host system containing integrated triazole C-H hydrogen bond donors for anion recognition.
Authors of publication	White, Nicholas G.; Beer, Paul D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	8
Pages of publication	1326 - 1333
a	19.4982 ± 0.0004 Å
b	13.338 ± 0.0003 Å
c	43.2785 ± 0.0011 Å
α	90°
β	95.832 ± 0.002°
γ	90°
Cell volume	11197.1 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1293
Residual factor for significantly intense reflections	0.1264
Weighted residual factors for all reflections	0.2919
Weighted residual factors for significantly intense reflections	0.2908
Weighted residual factors for all reflections included in the refinement	0.2919
Goodness-of-fit parameter for all reflections included in the refinement	1.0601
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7152820.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152820.cif
73792	2013-02-21	cif/ Adding structures of 7152820, 7152821 via cif-deposit CGI script.	7152820.cif