Crystallography Open Database

Information card for entry 4028879

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Structure parameters

Formula	C28 H24 F6 N4 O2
Calculated formula	C28 H24 F6 N4 O2
SMILES	FC(F)(F)C1(NCCN1)c1c(O)c(c2c(c1)cccc2)c1c(O)c(cc2ccccc12)C1(NCCN1)C(F)(F)F
Title of publication	Molecular Recognition of Aliphatic Diamines by 3,3'-Di(trifluoroacetyl)-1,1'-bi-2-naphthol
Authors of publication	Shanshan Yu; Winston Plunkett; Michael Kim; Elaine Wu; Michal Sabat; Lin Pu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	12671 - 12680
a	10.532 ± 0.003 Å
b	10.532 ± 0.003 Å
c	44.888 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	4979 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0913
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2137
Goodness-of-fit parameter for all reflections included in the refinement	1.189
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028879.cif
178467	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/88.	4028879.cif
95759	2014-01-28	cif/ Adding structures of 4028879 via cif-deposit CGI script.	4028879.cif