Crystallography Open Database

Information card for entry 4117345

Preview

Coordinates	4117345.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C95 H115 Cl3 F12 N8 O19 P2
Calculated formula	C95 H115 Cl3 F12 N8 O19 P2
Title of publication	Chelate Cooperativity and Spacer Length Effects on the Assembly Thermodynamics and Kinetics of Divalent Pseudorotaxanes
Authors of publication	Wei Jiang; Karol Nowosinski; Nora L. Löw; Egor V. Dzyuba; Fabian Klautzsch; Andreas Schäfer; Juhani Huuskonen; Kari Rissanen; Christoph A. Schalley
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	1860 - 1868
a	14.484 ± 0.003 Å
b	32.495 ± 0.007 Å
c	22.293 ± 0.005 Å
α	90°
β	99.43 ± 0.03°
γ	90°
Cell volume	10351 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1933
Residual factor for significantly intense reflections	0.1132
Weighted residual factors for significantly intense reflections	0.3079
Weighted residual factors for all reflections included in the refinement	0.3648
Goodness-of-fit parameter for all reflections included in the refinement	1.149
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178944 (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 4/11/73.	4117345.cif
74421	2013-02-27	cif/ Adding structures of 4117345 via cif-deposit CGI script.	4117345.cif