Crystallography Open Database

Information card for entry 4511257

Preview

Coordinates	4511257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H50 N8 O10 S6
Calculated formula	C42 H50 N8 O10 S6
Title of publication	Molecular Networks Created by Charge-Assisted Hydrogen Bonding in Phosphonate, Phosphate, and Sulfonate Salts of Bis(amidines)
Authors of publication	Lie, Sharon; Maris, Thierry; Wuest, James D.
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	7
Pages of publication	3658
a	8.4966 ± 0.0004 Å
b	10.1445 ± 0.0005 Å
c	15.0176 ± 0.0007 Å
α	74.608 ± 0.002°
β	81.509 ± 0.001°
γ	66.496 ± 0.002°
Cell volume	1143.17 ± 0.1 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0364
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1006
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179659 (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 4/51/12.	4511257.cif
119025	2014-07-05	cif/ Updating files of 4511252, 4511253, 4511254, 4511255, 4511256, 4511257 Original log message: Adding full bibliography for 4511252--4511257.cif.	4511257.cif
115597	2014-06-05	cif/ Adding structures of 4511257 via cif-deposit CGI script.	4511257.cif