Crystallography Open Database

Information card for entry 1501620

Preview

Coordinates	1501620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H36 N6 O14
Calculated formula	C46 H36 N6 O14
SMILES	OCC.O=N(=O)c1ccc(c2c(c(c(c(c2c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cc1.OCC
Title of publication	The potential of intermolecular N/O interactions of nitro groups in crystal engineering, as revealed by structures of hexakis(4-nitrophenyl)benzene
Authors of publication	Eric Gagnon; Thierry Maris; Kenneth E. Maly; James D. Wuest
Journal of publication	Tetrahedron
Year of publication	2007
Journal volume	63
Pages of publication	6603 - 6613
a	10.7355 ± 0.001 Å
b	13.931 ± 0.0014 Å
c	14.1161 ± 0.0015 Å
α	90°
β	98.039 ± 0.006°
γ	90°
Cell volume	2090.4 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0863
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1422
Goodness-of-fit parameter for all reflections included in the refinement	0.832
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501620.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1501620.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501620.cif
27106	2011-09-29	../uploads/cif-deposit/cod/cif Adding structures of 1501616, 1501617, 1501618, 1501619, 1501620, 1501621 via cif-deposit CGI script.	1501620.cif