Crystallography Open Database

Information card for entry 4516915

Preview

Coordinates	4516915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 N4 O9 S2
Calculated formula	C28 H28 N4 O9 S2
SMILES	S(=O)(=O)(Nc1c2c(N(=O)=O)cc(N(=O)=O)c(NS(=O)(=O)c3ccc(cc3)C)c2ccc1)c1ccc(cc1)C.O1CCCC1
Title of publication	Synthesis of Salts of 1,2,5,6- and 1,4,5,8-Naphthalenetetramine.
Authors of publication	Langis-Barsetti, Sophie; Maris, Thierry; Wuest, James D.
Journal of publication	ACS omega
Year of publication	2017
Journal volume	2
Journal issue	9
Pages of publication	6023 - 6030
a	9.2281 ± 0.0003 Å
b	10.7423 ± 0.0004 Å
c	15.1969 ± 0.0005 Å
α	81.895 ± 0.002°
β	84.293 ± 0.002°
γ	76.469 ± 0.002°
Cell volume	1446.58 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239630 (current)	2019-11-24	cif/ Adding structures of 4516915 via cif-deposit CGI script.	4516915.cif