Crystallography Open Database

Information card for entry 4103733

Preview

Coordinates	4103733.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 N30
Calculated formula	C60 H48 N30
SMILES	c1(c2ccc(c3nc(nc(n3)N)N)cc2)c(c(c2ccc(cc2)c2nc(nc(n2)N)N)c(c(c2ccc(cc2)c2nc(nc(n2)N)N)c1c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N)c1ccc(cc1)c1nc(nc(n1)N)N
Title of publication	Engineering Hydrogen-Bonded Molecular Crystals Built from Derivatives of Hexaphenylbenzene and Related Compounds
Authors of publication	Kenneth E. Maly; Thierry Maris; James D. Wuest
Journal of publication	J. Am. Chem. Soc.
Year of publication	2007
Journal volume	129
Pages of publication	4306 - 4322
a	22.807 ± 0.0009 Å
b	22.807 ± 0.0009 Å
c	17.2915 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	7789.3 ± 0.8 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178783 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/37.	4103733.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103733.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103733.cif
26782	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4103730, 4103731, 4103732, 4103733, 4103734, 4103735, 4103736, 4103737, 4103738 via cif-deposit CGI script.	4103733.cif