Crystallography Open Database

Information card for entry 4106522

Preview

Coordinates	4106522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H61 Cl2 N6 O9 P
Calculated formula	C63 H57 Cl2 N6 O9 P
Title of publication	Phosphorus-Based Functional Groups as Hydrogen Bonding Templates for Rotaxane Formation
Authors of publication	Rehan Ahmed; Andrea Altieri; Daniel M. D'Souza; David A. Leigh; Kathleen M. Mullen; Marcus Papmeyer; Alexandra M. Z. Slawin; Jenny K. Y. Wong; J. Derek Woollins
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12304 - 12310
a	11.195 ± 0.003 Å
b	16.747 ± 0.004 Å
c	16.954 ± 0.003 Å
α	66.344 ± 0.014°
β	83.747 ± 0.019°
γ	84.97 ± 0.02°
Cell volume	2890.8 ± 1.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2643
Residual factor for significantly intense reflections	0.1684
Weighted residual factors for significantly intense reflections	0.4024
Weighted residual factors for all reflections included in the refinement	0.4691
Goodness-of-fit parameter for all reflections included in the refinement	1.231
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
178811 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106522.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106522.cif
53324	2012-04-19	cif/ Adding structures of 4106522 via cif-deposit CGI script.	4106522.cif