Crystallography Open Database

Information card for entry 4507436

Preview

Coordinates	4507436.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bong 1886
Formula	C7 H9 F N8 O2
Calculated formula	C7 H9 F N8 O2
SMILES	C1(C(=O)NC(=O)NC=1)F.c1(nc(nc(n1)N)N)N
Title of publication	Small-molecule/polymer recognition triggers aqueous-phase assembly and encapsulation.
Authors of publication	Zhou, Zhun; Bong, Dennis
Journal of publication	Langmuir : the ACS journal of surfaces and colloids
Year of publication	2013
Journal volume	29
Journal issue	1
Pages of publication	144 - 150
a	15.2456 ± 0.0004 Å
b	7.0415 ± 0.0001 Å
c	18.9105 ± 0.0005 Å
α	90°
β	92.025 ± 0.001°
γ	90°
Cell volume	2028.81 ± 0.08 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0504
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.096
Weighted residual factors for all reflections included in the refinement	0.1044
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
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
179610 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74.	4507436.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4507436.cif
73989	2013-02-21	cif/ Adding structures of 4507436 via cif-deposit CGI script.	4507436.cif