Crystallography Open Database

Information card for entry 4511762

Preview

Coordinates	4511762.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 N16 O4
Calculated formula	C8 N16 O4
SMILES	o1nc2N=Nc3nonc3N=Nc3nonc3N=Nc3nonc3N=Nc2n1
Title of publication	Role of Weak Intermolecular Interactions in the Crystal Structure of Tetrakis-furazano[3,4-c:3′,4′-g:3″,4″-k:3‴,4‴-o][1,2,5,6,9,10,13,14]octaazacyclohexadecine and Its Solvates
Authors of publication	Suponitsky, Kyrill Yu.; Lyssenko, Konstantin A.; Ananyev, Ivan V.; Kozeev, Andrei M.; Sheremetev, Aleksei B.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	9
Pages of publication	4439
a	25.5408 ± 0.0003 Å
b	6.8099 ± 0.0001 Å
c	16.3783 ± 0.0002 Å
α	90°
β	95.373 ± 0.001°
γ	90°
Cell volume	2836.17 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1122
Weighted residual factors for all reflections included in the refinement	0.1287
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179664 (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 4/51/17.	4511762.cif
122867	2014-09-06	cif/ Updating files of 4511762, 4511763, 4511764 Original log message: Adding full bibliography for 4511762--4511764.cif.	4511762.cif
122190	2014-08-19	cif/ Adding structures of 4511762, 4511763, 4511764 via cif-deposit CGI script.	4511762.cif