Crystallography Open Database

Information card for entry 4106523

Preview

Coordinates	4106523.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62.5 H63 Cl N6 O9 P S
Calculated formula	C62.5 H57 Cl N6 O9 P S
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	11.2904 ± 0.0009 Å
b	17.0438 ± 0.0014 Å
c	19.3603 ± 0.0016 Å
α	99.939 ± 0.001°
β	99.152 ± 0.001°
γ	108.496 ± 0.001°
Cell volume	3387.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2339
Residual factor for significantly intense reflections	0.124
Weighted residual factors for significantly intense reflections	0.3312
Weighted residual factors for all reflections included in the refinement	0.3892
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106523.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106523.cif
53325	2012-04-19	cif/ Adding structures of 4106523 via cif-deposit CGI script.	4106523.cif