Crystallography Open Database

Information card for entry 4111504

Preview

Coordinates	4111504.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H68 Cl12 N6 O6
Calculated formula	C80 H68 Cl12 N6 O6
Title of publication	Squaraine-Derived Rotaxanes: Sterically Protected Fluorescent Near-IR Dyes
Authors of publication	Easwaran Arunkumar; Christopher C. Forbes; Bruce C. Noll; Bradley D. Smith
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	3288 - 3289
a	27.9984 ± 0.0009 Å
b	9.7494 ± 0.0003 Å
c	28.6619 ± 0.0009 Å
α	90°
β	96.636 ± 0.002°
γ	90°
Cell volume	7771.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0909
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1589
Weighted residual factors for all reflections included in the refinement	0.1894
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178886 (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 4/11/15.	4111504.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111504.cif
63104	2012-07-18	cif/ Adding structures of 4111504 via cif-deposit CGI script.	4111504.cif