Crystallography Open Database

Information card for entry 8000137

Preview

Coordinates	8000137.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 N2 O8
Calculated formula	C37 H40 N2 O8
SMILES	[o+]1c2c(c(c3c(C(=O)[O-])cccc3)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2.Oc1cc(cc(O)c1O)C(=O)OCC
Title of publication	Molecular Structures of the Coloring Species of a Leuco Dye with Phenolic Color Developers
Authors of publication	Sekiguchi, Yumiko; Takayama, Satoshi; Gotanda, Takeshi; Sano, Kenji
Journal of publication	Chemistry Letters
Year of publication	2007
Journal volume	36
Journal issue	8
Pages of publication	1010
a	11.4829 ± 0.001 Å
b	11.8021 ± 0.0009 Å
c	12.482 ± 0.001 Å
α	85.808 ± 0.005°
β	87.215 ± 0.006°
γ	81.942 ± 0.006°
Cell volume	1669.1 ± 0.2 Å³
Cell temperature	293.1 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 significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176466 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8000137.cif
94285	2014-01-22	cif/ Adding structures of 8000137 via cif-deposit CGI script.	8000137.cif