Crystallography Open Database

Information card for entry 4025948

Preview

Coordinates	4025948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H44 F6 N2 O10 P
Calculated formula	C38 H28 F6 N2 O10 P
Title of publication	Folding and Unfolding Movements in a [2]Pseudorotaxane
Authors of publication	Moorthy Suresh; Amal Kumar Mandal; Manoj K. Kesharwani; N. N. Adarsh; Bishwajit Ganguly; Ravi Kumar Kanaparthi; Anunay Samanta; Amitava Das
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	138 - 144
a	32.186 ± 0.004 Å
b	11.5459 ± 0.0013 Å
c	12.7286 ± 0.0015 Å
α	90°
β	104.996 ± 0.003°
γ	90°
Cell volume	4569.1 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.237
Residual factor for significantly intense reflections	0.1828
Weighted residual factors for significantly intense reflections	0.4525
Weighted residual factors for all reflections included in the refinement	0.4747
Goodness-of-fit parameter for all reflections included in the refinement	1.493
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
178438 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025948.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025948.cif
37357	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025948 via cif-deposit CGI script.	4025948.cif