Crystallography Open Database

Information card for entry 7210965

Preview

Coordinates	7210965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 I N2 O
Calculated formula	C13 H13 I N2 O
SMILES	c1cccc2[nH+]c3ccccc3c(c12)N.[I-].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	10.087 ± 0.002 Å
b	18.483 ± 0.004 Å
c	7.299 ± 0.002 Å
α	90°
β	103.53 ± 0.03°
γ	90°
Cell volume	1323 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0905
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7210965.cif
90164	2013-11-17	cif/ Adding structures of 7210963, 7210964, 7210965, 7210966, 7210967, 7210968, 7210969, 7210970 via cif-deposit CGI script.	7210965.cif