Crystallography Open Database

Information card for entry 7210970

Preview

Coordinates	7210970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 Cl N2 O2
Calculated formula	C13 H15 Cl N2 O2
SMILES	c1cccc2[nH+]c3ccccc3c(c12)N.[Cl-].O.O
Title of publication	Solvent-bridged frameworks of hydrogen bonds in crystals of 9-aminoacridinium halides
Authors of publication	Trzybiński, Damian; Sikorski, Artur
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	34
Pages of publication	6808
a	18.043 ± 0.0012 Å
b	7.0446 ± 0.0006 Å
c	20.792 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2642.8 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.157
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1642
Weighted residual factors for all reflections included in the refinement	0.213
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180440 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/09.	7210970.cif
90164	2013-11-17	cif/ Adding structures of 7210963, 7210964, 7210965, 7210966, 7210967, 7210968, 7210969, 7210970 via cif-deposit CGI script.	7210970.cif