Crystallography Open Database

Information card for entry 4512595

Preview

Coordinates	4512595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H67 F24 N9 P4
Calculated formula	C86 H67 F24 N9 P4
Title of publication	Anticancer activity expressed by a library of 2,9-diazaperopyrenium dications.
Authors of publication	Hartlieb, Karel J.; Witus, Leah S.; Ferris, Daniel P.; Basuray, Ashish N.; Algaradah, Mohammed M.; Sarjeant, Amy A.; Stern, Charlotte L.; Nassar, Majed S.; Botros, Youssry Y.; Stoddart, J. Fraser
Journal of publication	ACS nano
Year of publication	2015
Journal volume	9
Journal issue	2
Pages of publication	1461 - 1470
a	7.3021 ± 0.0003 Å
b	13.6827 ± 0.0005 Å
c	39.2653 ± 0.0013 Å
α	90°
β	95.246 ± 0.002°
γ	90°
Cell volume	3906.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1372
Weighted residual factors for all reflections included in the refinement	0.145
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512595.cif
132752	2015-03-04	cif/ Updating files of 4512593, 4512594, 4512595, 4512596 Original log message: Adding full bibliography for 4512593--4512596.cif.	4512595.cif
130352	2015-02-04	cif/ Adding structures of 4512595 via cif-deposit CGI script.	4512595.cif