Crystallography Open Database

Information card for entry 4512596

Preview

Coordinates	4512596.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H52 F12 N4 P2
Calculated formula	C52 H52 F12 N4 P2
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	11.4221 ± 0.0004 Å
b	13.2531 ± 0.0004 Å
c	15.8643 ± 0.0005 Å
α	90°
β	99.1783 ± 0.0014°
γ	90°
Cell volume	2370.76 ± 0.13 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1624
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4512596.cif
132752	2015-03-04	cif/ Updating files of 4512593, 4512594, 4512595, 4512596 Original log message: Adding full bibliography for 4512593--4512596.cif.	4512596.cif
130353	2015-02-04	cif/ Adding structures of 4512596 via cif-deposit CGI script.	4512596.cif