Crystallography Open Database

Information card for entry 4111505

Preview

Coordinates	4111505.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C74 H66 N8 O8
Calculated formula	C74 H66 N8 O8
SMILES	C(c1ccccc1)N(c1ccc(cc1)C1=C([O-])C(=C2C=CC(=[N+](Cc3ccccc3)Cc3ccccc3)C=C2)C1=O)Cc1ccccc1.N1Cc2ccc(CNC(=O)c3nc(C(=O)NCc4ccc(CNC(=O)c5nc(C1=O)ccc5)cc4)ccc3)cc2.O.O
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	9.7987 ± 0.0001 Å
b	10.9613 ± 0.0002 Å
c	14.49 ± 0.0002 Å
α	86.839 ± 0.001°
β	78.258 ± 0.001°
γ	77.305 ± 0.001°
Cell volume	1486.41 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation probe	x-ray
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
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.	4111505.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111505.cif
63105	2012-07-18	cif/ Adding structures of 4111505 via cif-deposit CGI script.	4111505.cif