Crystallography Open Database

Information card for entry 7115055

Preview

Coordinates	7115055.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis(tetra-n-butyl)ammonium rhodizonate-phenylurea (1/4)
Formula	C66 H104 N10 O10
Calculated formula	C66 H104 N10 O10
SMILES	O=C1C([O-])=C([O-])C(=O)C(=O)C1=O.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1.O=C(N)Nc1ccccc1
Title of publication	Rhodizonate and croconate dianions as divergent hydrogen-bond acceptors in the self-assembly of supramolecular structures
Authors of publication	Lam, Chi-Keung; Mak, Thomas C. W.
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	17
Pages of publication	1568
a	8.9555 ± 0.0006 Å
b	13.1902 ± 0.0009 Å
c	31.649 ± 0.002 Å
α	85.813 ± 0.002°
β	82.838 ± 0.002°
γ	73.879 ± 0.002°
Cell volume	3560.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1396
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	0.867
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
180264 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/50.	7115055.cif
118508	2014-06-30	cif/ Adding structures of 7115055, 7115056 via cif-deposit CGI script.	7115055.cif