Crystallography Open Database

Information card for entry 4507745

Preview

Coordinates	4507745.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Di(1,5,7-triazabicyclo[4.4.0]dec-5-ene).Phthalatetrihydrate
Chemical name	1,2,benzenedicarboxylate.bis(1,3,4,6,7,8-hexahydro-2H-pyrimido [1,2-a]pyrimidinium)trihydrate
Formula	C22 H38 N6 O7
Calculated formula	C22 H38 N6 O7
Title of publication	Water of Hydration in 2:1 Hydrogen-Bonded Complexes between 1,5,7-Triazabicyclo[4.4.0]dec-5-ene and Dicarboxylic Acids
Authors of publication	Yadav, Vitthal N.; Görbitz, Carl Henrik
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	5
Pages of publication	2174
a	8.5739 ± 0.0012 Å
b	30.821 ± 0.004 Å
c	9.7863 ± 0.0013 Å
α	90°
β	107.986 ± 0.002°
γ	90°
Cell volume	2459.7 ± 0.6 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179613 (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 4/50/77.	4507745.cif
107967	2014-03-25	cif/4 Changing the entity to the proper non-English character for many entries in subdir 4	4507745.cif
85658	2013-05-07	cif/ Adding structures of 4507745 via cif-deposit CGI script.	4507745.cif