Crystallography Open Database

Information card for entry 4123552

Preview

Coordinates	4123552.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H34 N12 O12 S4
Calculated formula	C14 H34 N12 O12 S4
SMILES	c1c(CS(=O)(=O)[O-])c(CS(=O)(=O)[O-])cc(c1CS(=O)(=O)[O-])CS(=O)(=O)[O-].C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N.C(=[NH2+])(N)N
Title of publication	Regulating the Architectures of Hydrogen-Bonded Frameworks through Topological Enforcement.
Authors of publication	Liu, Yuzhou; Xiao, Wenchang; Yi, Jin Ju; Hu, Chunhua; Park, Sang-Jae; Ward, Michael D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	9
Pages of publication	3386 - 3392
a	7.4352 ± 0.0002 Å
b	9.87 ± 0.0003 Å
c	10.2119 ± 0.0003 Å
α	74.408 ± 0.001°
β	82.628 ± 0.001°
γ	87.02 ± 0.001°
Cell volume	715.74 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0812
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123552.cif
134700	2015-04-04	cif/ Adding structures of 4123552 via cif-deposit CGI script.	4123552.cif